Molecule SMILES: OC1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.51669, 2.25109, 1.69672
Dipole moment mu (Debye): 2.5997
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 771.5351
Zero-point vibrational energy (Hartree): 0.120459
Internal energy at 0 K (Hartree): -399.765417
Internal energy at 298.15 K (Hartree): -399.758933
Enthalpy at 298.15 K (Hartree): -399.757989
Free energy at 298.15 K (Hartree): -399.795896
Heat capacity at 298.15 K (cal/mol K): 25.197
Atomization energy at 0 K (kcal/mol): -1453.704292143
Atomization energy at 298.15 K (kcal/mol): -1462.9669524921
Atomization enthalpy at 298.15 K (kcal/mol): -1471.264503999
Atomization free energy at 298.15 K (kcal/mol): -1352.194671249