Molecule SMILES: CC1=C(OC=N)C=CO1
Rotational constants A, B, C (GHz): 3.29549, 1.12429, 0.86256
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1294.4124
Zero-point vibrational energy (Hartree): 0.123663
Internal energy at 0 K (Hartree): -437.908898
Internal energy at 298.15 K (Hartree): -437.900334
Enthalpy at 298.15 K (Hartree): -437.89939
Free energy at 298.15 K (Hartree): -437.943067
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1639.8918600241
Atomization energy at 298.15 K (kcal/mol): -1648.738481906
Atomization enthalpy at 298.15 K (kcal/mol): -1657.628401909
Atomization free energy at 298.15 K (kcal/mol): -1531.570628935