Molecule SMILES: CC(C#N)N1CC1C=O
Rotational constants A, B, C (GHz): 2.21201, 1.42165, 1.0973
Dipole moment mu (Debye): 4.3478
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1157.1073
Zero-point vibrational energy (Hartree): 0.134039
Internal energy at 0 K (Hartree): -417.995234
Internal energy at 298.15 K (Hartree): -417.986021
Enthalpy at 298.15 K (Hartree): -417.985077
Free energy at 298.15 K (Hartree): -418.029674
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1681.797538553
Atomization energy at 298.15 K (kcal/mol): -1691.125459838
Atomization enthalpy at 298.15 K (kcal/mol): -1700.608375846
Atomization free energy at 298.15 K (kcal/mol): -1566.9087982701