Molecule SMILES: CC1C2COC3CN1C23
Rotational constants A, B, C (GHz): 2.38366, 2.06057, 1.67776
Dipole moment mu (Debye): 1.1743
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 926.5521
Zero-point vibrational energy (Hartree): 0.173725
Internal energy at 0 K (Hartree): -403.107108
Internal energy at 298.15 K (Hartree): -403.099974
Enthalpy at 298.15 K (Hartree): -403.099029
Free energy at 298.15 K (Hartree): -403.13839
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1900.261031849
Atomization energy at 298.15 K (kcal/mol): -1913.559830086
Atomization enthalpy at 298.15 K (kcal/mol): -1924.8211066
Atomization free energy at 298.15 K (kcal/mol): -1763.642282405