Molecule SMILES: OC1CN=C2OCC=C12
Rotational constants A, B, C (GHz): 3.13588, 1.56684, 1.1107
Dipole moment mu (Debye): 3.413
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1053.7682
Zero-point vibrational energy (Hartree): 0.126256
Internal energy at 0 K (Hartree): -437.896554
Internal energy at 298.15 K (Hartree): -437.889195
Enthalpy at 298.15 K (Hartree): -437.888251
Free energy at 298.15 K (Hartree): -437.928674
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1632.145888928
Atomization energy at 298.15 K (kcal/mol): -1641.748659155
Atomization enthalpy at 298.15 K (kcal/mol): -1650.6385791581
Atomization free energy at 298.15 K (kcal/mol): -1522.538891898