Molecule SMILES: C1NC1C1NC2COC12
Rotational constants A, B, C (GHz): 3.87704, 1.13731, 1.0162
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1214.2596
Zero-point vibrational energy (Hartree): 0.161233
Internal energy at 0 K (Hartree): -419.119841
Internal energy at 298.15 K (Hartree): -419.112069
Enthalpy at 298.15 K (Hartree): -419.111125
Free energy at 298.15 K (Hartree): -419.152741
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1759.646932602
Atomization energy at 298.15 K (kcal/mol): -1771.6561998441
Atomization enthalpy at 298.15 K (kcal/mol): -1782.325107862
Atomization free energy at 298.15 K (kcal/mol): -1630.420866687