Molecule SMILES: CN=COC1OCC=C1
Rotational constants A, B, C (GHz): 5.39185, 0.77603, 0.72477
Dipole moment mu (Debye): 2.78
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1592.0249
Zero-point vibrational energy (Hartree): 0.146569
Internal energy at 0 K (Hartree): -439.082967
Internal energy at 298.15 K (Hartree): -439.074063
Enthalpy at 298.15 K (Hartree): -439.073119
Free energy at 298.15 K (Hartree): -439.117793
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1748.779104231
Atomization energy at 298.15 K (kcal/mol): -1759.189478541
Atomization enthalpy at 298.15 K (kcal/mol): -1769.265390554
Atomization free energy at 298.15 K (kcal/mol): -1627.499184783