Molecule SMILES: O=CC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 3.02182, 1.29091, 0.96396
Dipole moment mu (Debye): 4.0987
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1224.6066
Zero-point vibrational energy (Hartree): 0.160363
Internal energy at 0 K (Hartree): -385.895954
Internal energy at 298.15 K (Hartree): -385.888027
Enthalpy at 298.15 K (Hartree): -385.887083
Free energy at 298.15 K (Hartree): -385.928616
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1916.7067877211
Atomization energy at 298.15 K (kcal/mol): -1928.6200460861
Atomization enthalpy at 298.15 K (kcal/mol): -1939.288954104
Atomization free energy at 298.15 K (kcal/mol): -1787.947588502