Molecule SMILES: COc1cncnc1N
Rotational constants A, B, C (GHz): 2.68609, 1.60418, 1.01123
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1123.7851
Zero-point vibrational energy (Hartree): 0.126641
Internal energy at 0 K (Hartree): -434.119897
Internal energy at 298.15 K (Hartree): -434.111895
Enthalpy at 298.15 K (Hartree): -434.110951
Free energy at 298.15 K (Hartree): -434.152384
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1611.420521676
Atomization energy at 298.15 K (kcal/mol): -1620.6191761071
Atomization enthalpy at 298.15 K (kcal/mol): -1629.50909611
Atomization free energy at 298.15 K (kcal/mol): -1501.683630283