Molecule SMILES: CCC(C)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.96217, 1.4301, 1.15522
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1198.4187
Zero-point vibrational energy (Hartree): 0.168149
Internal energy at 0 K (Hartree): -440.338249
Internal energy at 298.15 K (Hartree): -440.327697
Enthalpy at 298.15 K (Hartree): -440.326753
Free energy at 298.15 K (Hartree): -440.373975
Heat capacity at 298.15 K (cal/mol K): 38.041
Atomization energy at 0 K (kcal/mol): -1908.6282368551
Atomization energy at 298.15 K (kcal/mol): -1919.781581821
Atomization enthalpy at 298.15 K (kcal/mol): -1931.043485844
Atomization free energy at 298.15 K (kcal/mol): -1774.542113735