Molecule SMILES: O=CC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.08832, 1.63362, 1.19769
Dipole moment mu (Debye): 4.0179
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1073.4342
Zero-point vibrational energy (Hartree): 0.123681
Internal energy at 0 K (Hartree): -437.905956
Internal energy at 298.15 K (Hartree): -437.897479
Enthalpy at 298.15 K (Hartree): -437.896535
Free energy at 298.15 K (Hartree): -437.939971
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1638.0457285461
Atomization energy at 298.15 K (kcal/mol): -1646.946943711
Atomization enthalpy at 298.15 K (kcal/mol): -1655.836863714
Atomization free energy at 298.15 K (kcal/mol): -1529.6278610711