Molecule SMILES: COC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.39022, 1.55523, 1.13
Dipole moment mu (Debye): 1.9101
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1151.4031
Zero-point vibrational energy (Hartree): 0.170895
Internal energy at 0 K (Hartree): -403.075849
Internal energy at 298.15 K (Hartree): -403.067301
Enthalpy at 298.15 K (Hartree): -403.066357
Free energy at 298.15 K (Hartree): -403.109121
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1880.6457280181
Atomization energy at 298.15 K (kcal/mol): -1893.057228529
Atomization enthalpy at 298.15 K (kcal/mol): -1904.319132552
Atomization free energy at 298.15 K (kcal/mol): -1745.275721484