Molecule SMILES: c1cn2cnoc2n1
Rotational constants A, B, C (GHz): 5.65689, 2.36577, 1.66814
Dipole moment mu (Debye): 4.3963
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 682.8532
Zero-point vibrational energy (Hartree): 0.075437
Internal energy at 0 K (Hartree): -393.574352
Internal energy at 298.15 K (Hartree): -393.56927
Enthalpy at 298.15 K (Hartree): -393.568326
Free energy at 298.15 K (Hartree): -393.603446
Heat capacity at 298.15 K (cal/mol K): 19.683
Atomization energy at 0 K (kcal/mol): -1173.619415047
Atomization energy at 298.15 K (kcal/mol): -1180.2070045291
Atomization enthalpy at 298.15 K (kcal/mol): -1186.132572016
Atomization free energy at 298.15 K (kcal/mol): -1097.622427566