Molecule SMILES: CCN=C(NC=O)OC
Rotational constants A, B, C (GHz): 2.87352, 0.973, 0.85984
Dipole moment mu (Debye): 2.3393
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1437.1965
Zero-point vibrational energy (Hartree): 0.157629
Internal energy at 0 K (Hartree): -456.367784
Internal energy at 298.15 K (Hartree): -456.357424
Enthalpy at 298.15 K (Hartree): -456.35648
Free energy at 298.15 K (Hartree): -456.404655
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1778.557543826
Atomization energy at 298.15 K (kcal/mol): -1788.942190267
Atomization enthalpy at 298.15 K (kcal/mol): -1799.611098285
Atomization free energy at 298.15 K (kcal/mol): -1651.567292478