Molecule SMILES: C1CC1OCCNC=O
Rotational constants A, B, C (GHz): 6.25475, 0.59369, 0.5674
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1936.87
Zero-point vibrational energy (Hartree): 0.170007
Internal energy at 0 K (Hartree): -440.285342
Internal energy at 298.15 K (Hartree): -440.275557
Enthalpy at 298.15 K (Hartree): -440.274613
Free energy at 298.15 K (Hartree): -440.322079
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -1875.428618192
Atomization energy at 298.15 K (kcal/mol): -1887.063262561
Atomization enthalpy at 298.15 K (kcal/mol): -1898.325166584
Atomization free energy at 298.15 K (kcal/mol): -1741.976906671