Molecule SMILES: CC(=O)C(=N)NC1CC1
Rotational constants A, B, C (GHz): 3.86775, 0.91065, 0.77349
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1492.1322
Zero-point vibrational energy (Hartree): 0.158114
Internal energy at 0 K (Hartree): -419.221423
Internal energy at 298.15 K (Hartree): -419.211737
Enthalpy at 298.15 K (Hartree): -419.210793
Free energy at 298.15 K (Hartree): -419.257064
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1823.39055184
Atomization energy at 298.15 K (kcal/mol): -1834.1987668561
Atomization enthalpy at 298.15 K (kcal/mol): -1844.8676748741
Atomization free energy at 298.15 K (kcal/mol): -1695.8844880941