Molecule SMILES: OC12CN=C3OCC1C23
Rotational constants A, B, C (GHz): 3.28897, 1.79405, 1.3905
Dipole moment mu (Debye): 2.764
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 908.3768
Zero-point vibrational energy (Hartree): 0.125254
Internal energy at 0 K (Hartree): -437.815252
Internal energy at 298.15 K (Hartree): -437.808488
Enthalpy at 298.15 K (Hartree): -437.807544
Free energy at 298.15 K (Hartree): -437.845961
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1581.12815221
Atomization energy at 298.15 K (kcal/mol): -1591.104290292
Atomization enthalpy at 298.15 K (kcal/mol): -1599.994210295
Atomization free energy at 298.15 K (kcal/mol): -1470.635739981