Molecule SMILES: O=CNC1CC1C=O
Rotational constants A, B, C (GHz): 2.90277, 1.59367, 1.17554
Dipole moment mu (Debye): 5.67
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1003.7984
Zero-point vibrational energy (Hartree): 0.117672
Internal energy at 0 K (Hartree): -399.814974
Internal energy at 298.15 K (Hartree): -399.806838
Enthalpy at 298.15 K (Hartree): -399.805893
Free energy at 298.15 K (Hartree): -399.849324
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1484.801755656
Atomization energy at 298.15 K (kcal/mol): -1493.0277711371
Atomization enthalpy at 298.15 K (kcal/mol): -1501.324695135
Atomization free energy at 298.15 K (kcal/mol): -1385.7212221011