Molecule SMILES: CNC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.49446, 1.20407, 0.86594
Dipole moment mu (Debye): 1.567
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1305.9737
Zero-point vibrational energy (Hartree): 0.134941
Internal energy at 0 K (Hartree): -418.012589
Internal energy at 298.15 K (Hartree): -418.003482
Enthalpy at 298.15 K (Hartree): -418.002538
Free energy at 298.15 K (Hartree): -418.047097
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1692.687957248
Atomization energy at 298.15 K (kcal/mol): -1702.0823944871
Atomization enthalpy at 298.15 K (kcal/mol): -1711.565310495
Atomization free energy at 298.15 K (kcal/mol): -1577.841887577