Molecule SMILES: CC12CC3=CCC1C23O
Rotational constants A, B, C (GHz): 2.3881, 1.73141, 1.54859
Dipole moment mu (Debye): 1.368
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 993.2747
Zero-point vibrational energy (Hartree): 0.158382
Internal energy at 0 K (Hartree): -385.786966
Internal energy at 298.15 K (Hartree): -385.778841
Enthalpy at 298.15 K (Hartree): -385.777897
Free energy at 298.15 K (Hartree): -385.818903
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1848.3158368291
Atomization energy at 298.15 K (kcal/mol): -1860.1048484121
Atomization enthalpy at 298.15 K (kcal/mol): -1870.77375643
Atomization free energy at 298.15 K (kcal/mol): -1719.1016935851