Molecule SMILES: CC1C2=CCC3C2C13O
Rotational constants A, B, C (GHz): 2.30729, 1.99411, 1.35848
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1002.2429
Zero-point vibrational energy (Hartree): 0.158611
Internal energy at 0 K (Hartree): -385.789266
Internal energy at 298.15 K (Hartree): -385.781404
Enthalpy at 298.15 K (Hartree): -385.780459
Free energy at 298.15 K (Hartree): -385.820928
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1849.7591075291
Atomization energy at 298.15 K (kcal/mol): -1861.7131539791
Atomization enthalpy at 298.15 K (kcal/mol): -1872.381434488
Atomization free energy at 298.15 K (kcal/mol): -1720.3723993101