Molecule SMILES: COCC(C)NC=O
Rotational constants A, B, C (GHz): 4.12058, 1.04042, 0.92736
Dipole moment mu (Debye): 4.1258
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1292.6523
Zero-point vibrational energy (Hartree): 0.163874
Internal energy at 0 K (Hartree): -402.219904
Internal energy at 298.15 K (Hartree): -402.210212
Enthalpy at 298.15 K (Hartree): -402.209268
Free energy at 298.15 K (Hartree): -402.255435
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1738.213735198
Atomization energy at 298.15 K (kcal/mol): -1749.017557651
Atomization enthalpy at 298.15 K (kcal/mol): -1759.687093178
Atomization free energy at 298.15 K (kcal/mol): -1613.132366228