Molecule SMILES: CCC1(OC1C=O)C#N
Rotational constants A, B, C (GHz): 2.46274, 1.13178, 0.91036
Dipole moment mu (Debye): 3.0955
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1294.2892
Zero-point vibrational energy (Hartree): 0.12105
Internal energy at 0 K (Hartree): -437.882147
Internal energy at 298.15 K (Hartree): -437.872774
Enthalpy at 298.15 K (Hartree): -437.871829
Free energy at 298.15 K (Hartree): -437.917031
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1623.105366765
Atomization energy at 298.15 K (kcal/mol): -1631.444333866
Atomization enthalpy at 298.15 K (kcal/mol): -1640.33362636
Atomization free energy at 298.15 K (kcal/mol): -1515.232804611