Molecule SMILES: CCN=C1OC2C(C)C12
Rotational constants A, B, C (GHz): 3.36427, 1.01313, 0.91803
Dipole moment mu (Debye): 2.143
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1386.4659
Zero-point vibrational energy (Hartree): 0.169784
Internal energy at 0 K (Hartree): -403.122122
Internal energy at 298.15 K (Hartree): -403.11289
Enthalpy at 298.15 K (Hartree): -403.111945
Free energy at 298.15 K (Hartree): -403.157058
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1909.682451975
Atomization energy at 298.15 K (kcal/mol): -1921.66473633
Atomization enthalpy at 298.15 K (kcal/mol): -1932.926012844
Atomization free energy at 298.15 K (kcal/mol): -1775.356620417