Molecule SMILES: CN=C1OCC1CC=O
Rotational constants A, B, C (GHz): 2.54845, 1.05197, 0.77673
Dipole moment mu (Debye): 2.9901
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1441.288
Zero-point vibrational energy (Hartree): 0.14566
Internal energy at 0 K (Hartree): -439.085678
Internal energy at 298.15 K (Hartree): -439.076054
Enthalpy at 298.15 K (Hartree): -439.07511
Free energy at 298.15 K (Hartree): -439.121729
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1750.48028113
Atomization energy at 298.15 K (kcal/mol): -1760.43884896
Atomization enthalpy at 298.15 K (kcal/mol): -1770.514760973
Atomization free energy at 298.15 K (kcal/mol): -1629.969060207