Molecule SMILES: CC1=C2CC3C(C23)C1O
Rotational constants A, B, C (GHz): 2.6186, 1.84661, 1.35689
Dipole moment mu (Debye): 1.3911
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 996.198
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -385.790181
Internal energy at 298.15 K (Hartree): -385.78238
Enthalpy at 298.15 K (Hartree): -385.781436
Free energy at 298.15 K (Hartree): -385.822101
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1850.3332782641
Atomization energy at 298.15 K (kcal/mol): -1862.3256027631
Atomization enthalpy at 298.15 K (kcal/mol): -1872.994510781
Atomization free energy at 298.15 K (kcal/mol): -1721.108467367