Molecule SMILES: CC(C1CO1)N(C)C=O
Rotational constants A, B, C (GHz): 3.28795, 0.93915, 0.91118
Dipole moment mu (Debye): 4.1132
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1373.5568
Zero-point vibrational energy (Hartree): 0.169205
Internal energy at 0 K (Hartree): -440.283965
Internal energy at 298.15 K (Hartree): -440.273975
Enthalpy at 298.15 K (Hartree): -440.273031
Free energy at 298.15 K (Hartree): -440.319628
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -1874.5645382991
Atomization energy at 298.15 K (kcal/mol): -1886.070543323
Atomization enthalpy at 298.15 K (kcal/mol): -1897.3324473461
Atomization free energy at 298.15 K (kcal/mol): -1740.4388821121