Molecule SMILES: COC1OCC2NC12C
Rotational constants A, B, C (GHz): 2.48494, 1.53084, 1.12927
Dipole moment mu (Debye): 2.6332
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1156.4638
Zero-point vibrational energy (Hartree): 0.170569
Internal energy at 0 K (Hartree): -440.257951
Internal energy at 298.15 K (Hartree): -440.248949
Enthalpy at 298.15 K (Hartree): -440.248005
Free energy at 298.15 K (Hartree): -440.291698
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1858.2405191731
Atomization energy at 298.15 K (kcal/mol): -1870.366503089
Atomization enthalpy at 298.15 K (kcal/mol): -1881.628407112
Atomization free energy at 298.15 K (kcal/mol): -1722.912555742