Molecule SMILES: O=C1CC2OC2C=CN1
Rotational constants A, B, C (GHz): 2.87433, 1.57726, 1.10083
Dipole moment mu (Debye): 2.6006
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1050.2907
Zero-point vibrational energy (Hartree): 0.126508
Internal energy at 0 K (Hartree): -437.906254
Internal energy at 298.15 K (Hartree): -437.899026
Enthalpy at 298.15 K (Hartree): -437.898081
Free energy at 298.15 K (Hartree): -437.938016
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1638.2327262281
Atomization energy at 298.15 K (kcal/mol): -1647.917700134
Atomization enthalpy at 298.15 K (kcal/mol): -1656.806992628
Atomization free energy at 298.15 K (kcal/mol): -1528.401080976