Molecule SMILES: OC1C2C=CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.79294, 1.5771, 1.36911
Dipole moment mu (Debye): 1.5251
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1021.741
Zero-point vibrational energy (Hartree): 0.16013
Internal energy at 0 K (Hartree): -385.866011
Internal energy at 298.15 K (Hartree): -385.858314
Enthalpy at 298.15 K (Hartree): -385.85737
Free energy at 298.15 K (Hartree): -385.897831
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1897.9172857341
Atomization energy at 298.15 K (kcal/mol): -1909.9748711691
Atomization enthalpy at 298.15 K (kcal/mol): -1920.643779187
Atomization free energy at 298.15 K (kcal/mol): -1768.6297239371