Molecule SMILES: CC12CC1COC(=N)C2
Rotational constants A, B, C (GHz): 2.76152, 1.4881, 1.16354
Dipole moment mu (Debye): 3.296
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1121.8013
Zero-point vibrational energy (Hartree): 0.172343
Internal energy at 0 K (Hartree): -403.163355
Internal energy at 298.15 K (Hartree): -403.155112
Enthalpy at 298.15 K (Hartree): -403.154168
Free energy at 298.15 K (Hartree): -403.195885
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1935.5565305721
Atomization energy at 298.15 K (kcal/mol): -1948.159421328
Atomization enthalpy at 298.15 K (kcal/mol): -1959.421325351
Atomization free energy at 298.15 K (kcal/mol): -1799.72091236