Molecule SMILES: N=C1OCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.80253, 1.82067, 1.49269
Dipole moment mu (Debye): 3.2808
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 938.0063
Zero-point vibrational energy (Hartree): 0.151476
Internal energy at 0 K (Hartree): -401.970154
Internal energy at 298.15 K (Hartree): -401.963287
Enthalpy at 298.15 K (Hartree): -401.962342
Free energy at 298.15 K (Hartree): -402.001327
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1814.663784177
Atomization energy at 298.15 K (kcal/mol): -1826.353021829
Atomization enthalpy at 298.15 K (kcal/mol): -1836.428306333
Atomization free energy at 298.15 K (kcal/mol): -1691.347598024