Molecule SMILES: CC(O)CC1CNC1=O
Rotational constants A, B, C (GHz): 2.98088, 0.95262, 0.86393
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1428.044
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -440.310505
Internal energy at 298.15 K (Hartree): -440.300619
Enthalpy at 298.15 K (Hartree): -440.299675
Free energy at 298.15 K (Hartree): -440.345915
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1891.2186271591
Atomization energy at 298.15 K (kcal/mol): -1902.789893119
Atomization enthalpy at 298.15 K (kcal/mol): -1914.051797142
Atomization free energy at 298.15 K (kcal/mol): -1756.9342111951