Molecule SMILES: CCC(C(C)O)C(N)=O
Rotational constants A, B, C (GHz): 1.82364, 1.39639, 1.00549
Dipole moment mu (Debye): 2.3816
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1312.3369
Zero-point vibrational energy (Hartree): 0.191787
Internal energy at 0 K (Hartree): -441.527246
Internal energy at 298.15 K (Hartree): -441.515896
Enthalpy at 298.15 K (Hartree): -441.514952
Free energy at 298.15 K (Hartree): -441.563944
Heat capacity at 298.15 K (cal/mol K): 40.72
Atomization energy at 0 K (kcal/mol): -2026.8829354141
Atomization energy at 298.15 K (kcal/mol): -2039.312633686
Atomization enthalpy at 298.15 K (kcal/mol): -2051.760529719
Atomization free energy at 298.15 K (kcal/mol): -1880.03578927