Molecule SMILES: CN1CC(C1)NCC=O
Rotational constants A, B, C (GHz): 6.20142, 0.58554, 0.56769
Dipole moment mu (Debye): 2.2959
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1955.5941
Zero-point vibrational energy (Hartree): 0.180935
Internal energy at 0 K (Hartree): -420.371592
Internal energy at 298.15 K (Hartree): -420.361664
Enthalpy at 298.15 K (Hartree): -420.36072
Free energy at 298.15 K (Hartree): -420.407742
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -1917.280330947
Atomization energy at 298.15 K (kcal/mol): -1929.7137942731
Atomization enthalpy at 298.15 K (kcal/mol): -1941.568694301
Atomization free energy at 298.15 K (kcal/mol): -1776.72270751