Molecule SMILES: OCC1CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.38036, 1.21606, 1.1021
Dipole moment mu (Debye): 1.0312
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1165.4261
Zero-point vibrational energy (Hartree): 0.17205
Internal energy at 0 K (Hartree): -403.059369
Internal energy at 298.15 K (Hartree): -403.051328
Enthalpy at 298.15 K (Hartree): -403.050383
Free energy at 298.15 K (Hartree): -403.092086
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1870.3043796981
Atomization energy at 298.15 K (kcal/mol): -1883.0340272721
Atomization enthalpy at 298.15 K (kcal/mol): -1894.295303786
Atomization free energy at 298.15 K (kcal/mol): -1734.5861056691