Molecule SMILES: CC1C2C3C1C=CC23O
Rotational constants A, B, C (GHz): 3.08934, 1.59204, 1.24117
Dipole moment mu (Debye): 1.4347
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1047.3544
Zero-point vibrational energy (Hartree): 0.159625
Internal energy at 0 K (Hartree): -385.856834
Internal energy at 298.15 K (Hartree): -385.84922
Enthalpy at 298.15 K (Hartree): -385.848276
Free energy at 298.15 K (Hartree): -385.888225
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1892.1586356411
Atomization energy at 298.15 K (kcal/mol): -1904.2683043231
Atomization enthalpy at 298.15 K (kcal/mol): -1914.937212341
Atomization free energy at 298.15 K (kcal/mol): -1762.6018724831