Molecule SMILES: COC=NC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.97953, 0.79131, 0.77055
Dipole moment mu (Debye): 2.9355
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1563.8671
Zero-point vibrational energy (Hartree): 0.170644
Internal energy at 0 K (Hartree): -403.093307
Internal energy at 298.15 K (Hartree): -403.084489
Enthalpy at 298.15 K (Hartree): -403.083545
Free energy at 298.15 K (Hartree): -403.128
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1891.60078014
Atomization energy at 298.15 K (kcal/mol): -1903.842853221
Atomization enthalpy at 298.15 K (kcal/mol): -1915.104757244
Atomization free energy at 298.15 K (kcal/mol): -1757.122463895