Molecule SMILES: CC1OC2=C(O1)C=CN2
Rotational constants A, B, C (GHz): 4.68807, 1.32009, 1.06761
Dipole moment mu (Debye): 1.7599
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.1668
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1094.9107
Zero-point vibrational energy (Hartree): 0.125309
Internal energy at 0 K (Hartree): -437.891903
Internal energy at 298.15 K (Hartree): -437.884278
Enthalpy at 298.15 K (Hartree): -437.883334
Free energy at 298.15 K (Hartree): -437.923892
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1629.2273445691
Atomization energy at 298.15 K (kcal/mol): -1638.663197402
Atomization enthalpy at 298.15 K (kcal/mol): -1647.553117405
Atomization free energy at 298.15 K (kcal/mol): -1519.5381438601