Molecule SMILES: CNC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.64198, 1.65174, 1.31756
Dipole moment mu (Debye): 2.959
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1033.8509
Zero-point vibrational energy (Hartree): 0.160089
Internal energy at 0 K (Hartree): -419.104716
Internal energy at 298.15 K (Hartree): -419.096822
Enthalpy at 298.15 K (Hartree): -419.095878
Free energy at 298.15 K (Hartree): -419.136959
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1750.155858977
Atomization energy at 298.15 K (kcal/mol): -1762.088570121
Atomization enthalpy at 298.15 K (kcal/mol): -1772.757478139
Atomization free energy at 298.15 K (kcal/mol): -1620.517519649