Molecule SMILES: C1COCC2NC2CO1
Rotational constants A, B, C (GHz): 2.35491, 1.77339, 1.20632
Dipole moment mu (Debye): 2.6046
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1067.2313
Zero-point vibrational energy (Hartree): 0.173868
Internal energy at 0 K (Hartree): -440.237713
Internal energy at 298.15 K (Hartree): -440.229976
Enthalpy at 298.15 K (Hartree): -440.229032
Free energy at 298.15 K (Hartree): -440.269775
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1845.540992031
Atomization energy at 298.15 K (kcal/mol): -1858.4607748321
Atomization enthalpy at 298.15 K (kcal/mol): -1869.722678855
Atomization free energy at 298.15 K (kcal/mol): -1709.1556759351