Molecule SMILES: COC12CC1C(=N)OC2
Rotational constants A, B, C (GHz): 4.0552, 1.154, 1.03329
Dipole moment mu (Debye): 3.8036
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1187.6985
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -439.076918
Internal energy at 298.15 K (Hartree): -439.068578
Enthalpy at 298.15 K (Hartree): -439.067633
Free energy at 298.15 K (Hartree): -439.11004
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1744.9833022901
Atomization energy at 298.15 K (kcal/mol): -1755.7475916761
Atomization enthalpy at 298.15 K (kcal/mol): -1765.82287618
Atomization free energy at 298.15 K (kcal/mol): -1622.6341075061