Molecule SMILES: COC(=O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.52784, 1.22669, 0.92778
Dipole moment mu (Debye): 4.4934
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1284.6282
Zero-point vibrational energy (Hartree): 0.145366
Internal energy at 0 K (Hartree): -476.294746
Internal energy at 298.15 K (Hartree): -476.284332
Enthalpy at 298.15 K (Hartree): -476.283388
Free energy at 298.15 K (Hartree): -476.331145
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -1744.9964799791
Atomization energy at 298.15 K (kcal/mol): -1754.45868819
Atomization enthalpy at 298.15 K (kcal/mol): -1764.534600203
Atomization free energy at 298.15 K (kcal/mol): -1624.4476085161