Molecule SMILES: OC1CN=C2OCC2C1
Rotational constants A, B, C (GHz): 3.65099, 1.27618, 1.00072
Dipole moment mu (Debye): 2.9
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1155.8314
Zero-point vibrational energy (Hartree): 0.149784
Internal energy at 0 K (Hartree): -439.076328
Internal energy at 298.15 K (Hartree): -439.068661
Enthalpy at 298.15 K (Hartree): -439.067716
Free energy at 298.15 K (Hartree): -439.108356
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1744.61307198
Atomization energy at 298.15 K (kcal/mol): -1755.799674923
Atomization enthalpy at 298.15 K (kcal/mol): -1765.874959427
Atomization free energy at 298.15 K (kcal/mol): -1621.57738235