Molecule SMILES: O=COC1CCC1C#N
Rotational constants A, B, C (GHz): 2.54973, 1.15167, 0.87572
Dipole moment mu (Debye): 6.5053
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1294.1827
Zero-point vibrational energy (Hartree): 0.123553
Internal energy at 0 K (Hartree): -437.906763
Internal energy at 298.15 K (Hartree): -437.898116
Enthalpy at 298.15 K (Hartree): -437.897172
Free energy at 298.15 K (Hartree): -437.941539
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1638.5521283091
Atomization energy at 298.15 K (kcal/mol): -1647.3466669441
Atomization enthalpy at 298.15 K (kcal/mol): -1656.236586947
Atomization free energy at 298.15 K (kcal/mol): -1530.611795183