Molecule SMILES: CC1OCCNC1C=O
Rotational constants A, B, C (GHz): 1.91351, 1.82056, 1.20614
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1115.5425
Zero-point vibrational energy (Hartree): 0.171405
Internal energy at 0 K (Hartree): -440.28502
Internal energy at 298.15 K (Hartree): -440.276306
Enthalpy at 298.15 K (Hartree): -440.275362
Free energy at 298.15 K (Hartree): -440.318306
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1875.226560294
Atomization energy at 298.15 K (kcal/mol): -1887.533266802
Atomization enthalpy at 298.15 K (kcal/mol): -1898.795170825
Atomization free energy at 298.15 K (kcal/mol): -1739.6093152141