Molecule SMILES: CC(CCC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.26032, 0.67979, 0.64211
Dipole moment mu (Debye): 3.5978
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1768.3165
Zero-point vibrational energy (Hartree): 0.167975
Internal energy at 0 K (Hartree): -440.33539
Internal energy at 298.15 K (Hartree): -440.324327
Enthalpy at 298.15 K (Hartree): -440.323383
Free energy at 298.15 K (Hartree): -440.373842
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -1906.8341886241
Atomization energy at 298.15 K (kcal/mol): -1917.666876491
Atomization enthalpy at 298.15 K (kcal/mol): -1928.928780514
Atomization free energy at 298.15 K (kcal/mol): -1774.4586550381