Molecule SMILES: CC(O)C(C)(C)C(N)=O
Rotational constants A, B, C (GHz): 2.16422, 1.30735, 1.17645
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1217.2829
Zero-point vibrational energy (Hartree): 0.190781
Internal energy at 0 K (Hartree): -441.527101
Internal energy at 298.15 K (Hartree): -441.515641
Enthalpy at 298.15 K (Hartree): -441.514697
Free energy at 298.15 K (Hartree): -441.563615
Heat capacity at 298.15 K (cal/mol K): 41.936
Atomization energy at 0 K (kcal/mol): -2026.7919466091
Atomization energy at 298.15 K (kcal/mol): -2039.1526188911
Atomization enthalpy at 298.15 K (kcal/mol): -2051.600514924
Atomization free energy at 298.15 K (kcal/mol): -1879.8293388091