Molecule SMILES: OCC1C2CC3CN3C12
Rotational constants A, B, C (GHz): 3.07773, 1.23345, 1.16708
Dipole moment mu (Debye): 1.8372
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1150.1087
Zero-point vibrational energy (Hartree): 0.172703
Internal energy at 0 K (Hartree): -403.088
Internal energy at 298.15 K (Hartree): -403.079995
Enthalpy at 298.15 K (Hartree): -403.079051
Free energy at 298.15 K (Hartree): -403.120604
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1888.2705898771
Atomization energy at 298.15 K (kcal/mol): -1901.0228277751
Atomization enthalpy at 298.15 K (kcal/mol): -1912.284731798
Atomization free energy at 298.15 K (kcal/mol): -1752.481407331