Molecule SMILES: C1C2CN=COC1C=C2
Rotational constants A, B, C (GHz): 2.37953, 2.17918, 1.57671
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 906.3307
Zero-point vibrational energy (Hartree): 0.151464
Internal energy at 0 K (Hartree): -401.964728
Internal energy at 298.15 K (Hartree): -401.957997
Enthalpy at 298.15 K (Hartree): -401.957053
Free energy at 298.15 K (Hartree): -401.995582
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1811.258920343
Atomization energy at 298.15 K (kcal/mol): -1823.033499219
Atomization enthalpy at 298.15 K (kcal/mol): -1833.109411232
Atomization free energy at 298.15 K (kcal/mol): -1687.742558819