Molecule SMILES: CCC1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.41295, 0.9487, 0.84907
Dipole moment mu (Debye): 1.8582
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1474.4177
Zero-point vibrational energy (Hartree): 0.206655
Internal energy at 0 K (Hartree): -388.312477
Internal energy at 298.15 K (Hartree): -388.302966
Enthalpy at 298.15 K (Hartree): -388.302022
Free energy at 298.15 K (Hartree): -388.346855
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2177.3934791001
Atomization energy at 298.15 K (kcal/mol): -2191.8669741851
Atomization enthalpy at 298.15 K (kcal/mol): -2204.907866223
Atomization free energy at 298.15 K (kcal/mol): -2022.9691617811