Molecule SMILES: c1c2c(ncn1)COC2
Rotational constants A, B, C (GHz): 3.89404, 1.55755, 1.12857
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1004.7728
Zero-point vibrational energy (Hartree): 0.116285
Internal energy at 0 K (Hartree): -416.859656
Internal energy at 298.15 K (Hartree): -416.852988
Enthalpy at 298.15 K (Hartree): -416.852044
Free energy at 298.15 K (Hartree): -416.891804
Heat capacity at 298.15 K (cal/mol K): 24.721
Atomization energy at 0 K (kcal/mol): -1597.063743265
Atomization energy at 298.15 K (kcal/mol): -1606.211569467
Atomization enthalpy at 298.15 K (kcal/mol): -1614.508493465
Atomization free energy at 298.15 K (kcal/mol): -1494.107714126