Molecule SMILES: CC1C2OC1C21CN1C
Rotational constants A, B, C (GHz): 4.06591, 1.15871, 1.05761
Dipole moment mu (Debye): 2.2485
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1222.9735
Zero-point vibrational energy (Hartree): 0.169352
Internal energy at 0 K (Hartree): -403.038159
Internal energy at 298.15 K (Hartree): -403.029596
Enthalpy at 298.15 K (Hartree): -403.028652
Free energy at 298.15 K (Hartree): -403.070926
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1856.9949138081
Atomization energy at 298.15 K (kcal/mol): -1869.3970016841
Atomization enthalpy at 298.15 K (kcal/mol): -1880.658905707
Atomization free energy at 298.15 K (kcal/mol): -1721.308015229