Molecule SMILES: c1cncnc1O
Rotational constants A, B, C (GHz): 6.19703, 2.7938, 1.92566
Dipole moment mu (Debye): 1.3708
Isotropic polarizability alpha (Bohr^3): 53.65
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 601.9424
Zero-point vibrational energy (Hartree): 0.082009
Internal energy at 0 K (Hartree): -339.501781
Internal energy at 298.15 K (Hartree): -339.49673
Enthalpy at 298.15 K (Hartree): -339.495786
Free energy at 298.15 K (Hartree): -339.530512
Heat capacity at 298.15 K (cal/mol K): 19.055
Atomization energy at 0 K (kcal/mol): -1180.5326817
Atomization energy at 298.15 K (kcal/mol): -1187.139723961
Atomization enthalpy at 298.15 K (kcal/mol): -1193.065918957
Atomization free energy at 298.15 K (kcal/mol): -1107.05765289