Molecule SMILES: C1C2COC=NC1C=C2
Rotational constants A, B, C (GHz): 2.40336, 2.15762, 1.60598
Dipole moment mu (Debye): 2.3122
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 900.8627
Zero-point vibrational energy (Hartree): 0.151566
Internal energy at 0 K (Hartree): -401.958477
Internal energy at 298.15 K (Hartree): -401.951701
Enthalpy at 298.15 K (Hartree): -401.950757
Free energy at 298.15 K (Hartree): -401.989412
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1807.3363615841
Atomization energy at 298.15 K (kcal/mol): -1819.082702555
Atomization enthalpy at 298.15 K (kcal/mol): -1829.158614568
Atomization free energy at 298.15 K (kcal/mol): -1683.870828289