Molecule SMILES: O=CC1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.07544, 1.27891, 1.20439
Dipole moment mu (Debye): 3.0151
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1132.5606
Zero-point vibrational energy (Hartree): 0.18579
Internal energy at 0 K (Hartree): -387.12508
Internal energy at 298.15 K (Hartree): -387.11747
Enthalpy at 298.15 K (Hartree): -387.116525
Free energy at 298.15 K (Hartree): -387.15759
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -2060.1427949411
Atomization energy at 298.15 K (kcal/mol): -2074.0320791471
Atomization enthalpy at 298.15 K (kcal/mol): -2085.886351666
Atomization free energy at 298.15 K (kcal/mol): -1917.9172525821