Molecule SMILES: CC(CNC=O)N1CC1
Rotational constants A, B, C (GHz): 3.46442, 0.81992, 0.72018
Dipole moment mu (Debye): 4.5878
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1603.0566
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -420.401953
Internal energy at 298.15 K (Hartree): -420.392079
Enthalpy at 298.15 K (Hartree): -420.391135
Free energy at 298.15 K (Hartree): -420.43789
Heat capacity at 298.15 K (cal/mol K): 35.632
Atomization energy at 0 K (kcal/mol): -1936.332131696
Atomization energy at 298.15 K (kcal/mol): -1948.7994805081
Atomization enthalpy at 298.15 K (kcal/mol): -1960.654380536
Atomization free energy at 298.15 K (kcal/mol): -1795.640848842