Molecule SMILES: CNC(=O)CN=COC
Rotational constants A, B, C (GHz): 4.68728, 0.6709, 0.61487
Dipole moment mu (Debye): 2.0444
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1838.1413
Zero-point vibrational energy (Hartree): 0.15688
Internal energy at 0 K (Hartree): -456.363857
Internal energy at 298.15 K (Hartree): -456.352841
Enthalpy at 298.15 K (Hartree): -456.351897
Free energy at 298.15 K (Hartree): -456.402473
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -1776.093315983
Atomization energy at 298.15 K (kcal/mol): -1786.06631652
Atomization enthalpy at 298.15 K (kcal/mol): -1796.735224538
Atomization free energy at 298.15 K (kcal/mol): -1650.19806784