Molecule SMILES: OC1COCCC2NC12
Rotational constants A, B, C (GHz): 2.255, 1.83433, 1.28705
Dipole moment mu (Debye): 3.8703
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1040.6264
Zero-point vibrational energy (Hartree): 0.173539
Internal energy at 0 K (Hartree): -440.255647
Internal energy at 298.15 K (Hartree): -440.247844
Enthalpy at 298.15 K (Hartree): -440.2469
Free energy at 298.15 K (Hartree): -440.287603
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1856.7947384371
Atomization energy at 298.15 K (kcal/mol): -1869.673105644
Atomization enthalpy at 298.15 K (kcal/mol): -1880.935009667
Atomization free energy at 298.15 K (kcal/mol): -1720.342906387