Molecule SMILES: OC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.80476, 1.7959, 1.73947
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 830.5668
Zero-point vibrational energy (Hartree): 0.093526
Internal energy at 0 K (Hartree): -398.607824
Internal energy at 298.15 K (Hartree): -398.59997
Enthalpy at 298.15 K (Hartree): -398.599026
Free energy at 298.15 K (Hartree): -398.640428
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1355.1558862201
Atomization energy at 298.15 K (kcal/mol): -1361.781753751
Atomization enthalpy at 298.15 K (kcal/mol): -1368.893313248
Atomization free energy at 298.15 K (kcal/mol): -1268.350683723