Molecule SMILES: N=C1OC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.59939, 1.61207, 1.40413
Dipole moment mu (Debye): 2.9284
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 908.2192
Zero-point vibrational energy (Hartree): 0.126502
Internal energy at 0 K (Hartree): -400.658565
Internal energy at 298.15 K (Hartree): -400.652613
Enthalpy at 298.15 K (Hartree): -400.651669
Free energy at 298.15 K (Hartree): -400.68863
Heat capacity at 298.15 K (cal/mol K): 25.359
Atomization energy at 0 K (kcal/mol): -1619.48150229
Atomization energy at 298.15 K (kcal/mol): -1629.967805189
Atomization enthalpy at 298.15 K (kcal/mol): -1638.857725192
Atomization free energy at 298.15 K (kcal/mol): -1508.840997937