Molecule SMILES: COC(=O)C(C)NC=O
Rotational constants A, B, C (GHz): 3.85263, 0.86212, 0.77379
Dipole moment mu (Debye): 3.5202
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1483.6476
Zero-point vibrational energy (Hartree): 0.145652
Internal energy at 0 K (Hartree): -476.285432
Internal energy at 298.15 K (Hartree): -476.275247
Enthalpy at 298.15 K (Hartree): -476.274303
Free energy at 298.15 K (Hartree): -476.321614
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1739.1518611531
Atomization energy at 298.15 K (kcal/mol): -1748.757768925
Atomization enthalpy at 298.15 K (kcal/mol): -1758.833680938
Atomization free energy at 298.15 K (kcal/mol): -1618.466820237