Molecule SMILES: O=COC1CCC=C1
Rotational constants A, B, C (GHz): 5.69561, 1.14551, 1.05135
Dipole moment mu (Debye): 4.3064
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1111.4411
Zero-point vibrational energy (Hartree): 0.13074
Internal energy at 0 K (Hartree): -383.775062
Internal energy at 298.15 K (Hartree): -383.767503
Enthalpy at 298.15 K (Hartree): -383.766559
Free energy at 298.15 K (Hartree): -383.808283
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1608.360787792
Atomization energy at 298.15 K (kcal/mol): -1617.838056219
Atomization enthalpy at 298.15 K (kcal/mol): -1626.728603731
Atomization free energy at 298.15 K (kcal/mol): -1502.194422609