Molecule SMILES: CCN=COC(=O)NC
Rotational constants A, B, C (GHz): 5.61619, 0.64295, 0.58318
Dipole moment mu (Debye): 1.563
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1922.475
Zero-point vibrational energy (Hartree): 0.157313
Internal energy at 0 K (Hartree): -456.389187
Internal energy at 298.15 K (Hartree): -456.378599
Enthalpy at 298.15 K (Hartree): -456.377655
Free energy at 298.15 K (Hartree): -456.426221
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -1791.988118953
Atomization energy at 298.15 K (kcal/mol): -1802.229693342
Atomization enthalpy at 298.15 K (kcal/mol): -1812.89860136
Atomization free energy at 298.15 K (kcal/mol): -1665.100151572