Molecule SMILES: Cc1cc(co1)C2CC2
Rotational constants A, B, C (GHz): 5.06094, 0.92512, 0.8276
Dipole moment mu (Debye): 0.6539
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1429.1253
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -385.914523
Internal energy at 298.15 K (Hartree): -385.905979
Enthalpy at 298.15 K (Hartree): -385.905035
Free energy at 298.15 K (Hartree): -385.948504
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1928.359002342
Atomization energy at 298.15 K (kcal/mol): -1939.8850876541
Atomization enthalpy at 298.15 K (kcal/mol): -1950.553995672
Atomization free energy at 298.15 K (kcal/mol): -1800.4274874941