Molecule SMILES: CNC(=O)C(C)CC=O
Rotational constants A, B, C (GHz): 3.62663, 0.74598, 0.71013
Dipole moment mu (Debye): 4.9669
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1654.2362
Zero-point vibrational energy (Hartree): 0.167784
Internal energy at 0 K (Hartree): -440.331346
Internal energy at 298.15 K (Hartree): -440.320247
Enthalpy at 298.15 K (Hartree): -440.319303
Free energy at 298.15 K (Hartree): -440.36996
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -1904.296542228
Atomization energy at 298.15 K (kcal/mol): -1915.106639771
Atomization enthalpy at 298.15 K (kcal/mol): -1926.368543794
Atomization free energy at 298.15 K (kcal/mol): -1772.0226651