Molecule SMILES: CC1NC1C(O)CC=O
Rotational constants A, B, C (GHz): 3.70446, 0.78181, 0.72233
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1600.3531
Zero-point vibrational energy (Hartree): 0.168113
Internal energy at 0 K (Hartree): -440.264654
Internal energy at 298.15 K (Hartree): -440.254282
Enthalpy at 298.15 K (Hartree): -440.253338
Free energy at 298.15 K (Hartree): -440.301278
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -1862.4467120001
Atomization energy at 298.15 K (kcal/mol): -1873.713008586
Atomization enthalpy at 298.15 K (kcal/mol): -1884.974912609
Atomization free energy at 298.15 K (kcal/mol): -1728.924091962