Molecule SMILES: Cn1cnc2c1ocn2
Rotational constants A, B, C (GHz): 3.46227, 1.75592, 1.17369
Dipole moment mu (Debye): 5.256
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 969.8771
Zero-point vibrational energy (Hartree): 0.103875
Internal energy at 0 K (Hartree): -432.890867
Internal energy at 298.15 K (Hartree): -432.883925
Enthalpy at 298.15 K (Hartree): -432.882981
Free energy at 298.15 K (Hartree): -432.922619
Heat capacity at 298.15 K (cal/mol K): 25.478
Atomization energy at 0 K (kcal/mol): -1468.04475532
Atomization energy at 298.15 K (kcal/mol): -1476.131463803
Atomization enthalpy at 298.15 K (kcal/mol): -1483.835391796
Atomization free energy at 298.15 K (kcal/mol): -1371.217606584