Molecule SMILES: C1C2OC22CN=COC12
Rotational constants A, B, C (GHz): 3.11464, 1.83779, 1.31263
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 933.4537
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -437.852223
Internal energy at 298.15 K (Hartree): -437.845497
Enthalpy at 298.15 K (Hartree): -437.844552
Free energy at 298.15 K (Hartree): -437.883386
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1604.327787449
Atomization energy at 298.15 K (kcal/mol): -1614.327770873
Atomization enthalpy at 298.15 K (kcal/mol): -1623.217063367
Atomization free energy at 298.15 K (kcal/mol): -1494.1202643061