Molecule SMILES: CCn1cnc(n1)OC
Rotational constants A, B, C (GHz): 4.87471, 0.93996, 0.83522
Dipole moment mu (Debye): 2.6184
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1415.4554
Zero-point vibrational energy (Hartree): 0.148645
Internal energy at 0 K (Hartree): -435.291679
Internal energy at 298.15 K (Hartree): -435.282711
Enthalpy at 298.15 K (Hartree): -435.281767
Free energy at 298.15 K (Hartree): -435.326215
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1718.8726528
Atomization energy at 298.15 K (kcal/mol): -1729.242239025
Atomization enthalpy at 298.15 K (kcal/mol): -1739.318151038
Atomization free energy at 298.15 K (kcal/mol): -1597.050565576