Molecule SMILES: CN1CC(C#N)C1C=O
Rotational constants A, B, C (GHz): 1.90892, 1.56443, 0.96725
Dipole moment mu (Debye): 5.0487
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1217.4878
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -417.997693
Internal energy at 298.15 K (Hartree): -417.988579
Enthalpy at 298.15 K (Hartree): -417.987635
Free energy at 298.15 K (Hartree): -418.032435
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1683.340583184
Atomization energy at 298.15 K (kcal/mol): -1692.7306278601
Atomization enthalpy at 298.15 K (kcal/mol): -1702.213543868
Atomization free energy at 298.15 K (kcal/mol): -1568.641350619