Molecule SMILES: COC1CC11COC=N1
Rotational constants A, B, C (GHz): 4.0916, 1.0558, 0.95934
Dipole moment mu (Debye): 1.646
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1261.433
Zero-point vibrational energy (Hartree): 0.147531
Internal energy at 0 K (Hartree): -439.068149
Internal energy at 298.15 K (Hartree): -439.059703
Enthalpy at 298.15 K (Hartree): -439.058759
Free energy at 298.15 K (Hartree): -439.101733
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1739.4806758691
Atomization energy at 298.15 K (kcal/mol): -1750.1784493011
Atomization enthalpy at 298.15 K (kcal/mol): -1760.254361314
Atomization free energy at 298.15 K (kcal/mol): -1617.4213902431