Molecule SMILES: CC(=O)CC1CNC1=O
Rotational constants A, B, C (GHz): 2.91337, 1.12412, 0.9118
Dipole moment mu (Debye): 4.3997
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1290.1403
Zero-point vibrational energy (Hartree): 0.146385
Internal energy at 0 K (Hartree): -439.12908
Internal energy at 298.15 K (Hartree): -439.11975
Enthalpy at 298.15 K (Hartree): -439.118806
Free energy at 298.15 K (Hartree): -439.16443
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1777.7154267481
Atomization energy at 298.15 K (kcal/mol): -1787.8584822241
Atomization enthalpy at 298.15 K (kcal/mol): -1797.934394237
Atomization free energy at 298.15 K (kcal/mol): -1656.764322016