Molecule SMILES: O=C1C=CCC1C1CC1
Rotational constants A, B, C (GHz): 2.96162, 1.32257, 0.96858
Dipole moment mu (Debye): 3.3203
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1222.1124
Zero-point vibrational energy (Hartree): 0.1601
Internal energy at 0 K (Hartree): -385.91357
Internal energy at 298.15 K (Hartree): -385.905366
Enthalpy at 298.15 K (Hartree): -385.904422
Free energy at 298.15 K (Hartree): -385.947391
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1927.760986265
Atomization energy at 298.15 K (kcal/mol): -1939.5004246371
Atomization enthalpy at 298.15 K (kcal/mol): -1950.169332655
Atomization free energy at 298.15 K (kcal/mol): -1799.729069977