Molecule SMILES: O=CC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.57145, 1.55514, 1.27155
Dipole moment mu (Debye): 2.7517
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 988.636
Zero-point vibrational energy (Hartree): 0.136877
Internal energy at 0 K (Hartree): -384.672459
Internal energy at 298.15 K (Hartree): -384.66549
Enthalpy at 298.15 K (Hartree): -384.664546
Free energy at 298.15 K (Hartree): -384.703756
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1776.8042836801
Atomization energy at 298.15 K (kcal/mol): -1787.541590179
Atomization enthalpy at 298.15 K (kcal/mol): -1797.024506187
Atomization free energy at 298.15 K (kcal/mol): -1660.5594964481