Molecule SMILES: CN1CC(C1)NC=O
Rotational constants A, B, C (GHz): 6.97328, 0.95237, 0.94055
Dipole moment mu (Debye): 3.9851
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1267.4133
Zero-point vibrational energy (Hartree): 0.154005
Internal energy at 0 K (Hartree): -381.11884
Internal energy at 298.15 K (Hartree): -381.11048
Enthalpy at 298.15 K (Hartree): -381.109536
Free energy at 298.15 K (Hartree): -381.152402
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1662.866847041
Atomization energy at 298.15 K (kcal/mol): -1673.617958738
Atomization enthalpy at 298.15 K (kcal/mol): -1683.69449826
Atomization free energy at 298.15 K (kcal/mol): -1543.183310489