Molecule SMILES: COC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 2.6954, 1.54793, 0.98947
Dipole moment mu (Debye): 4.5398
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1143.3824
Zero-point vibrational energy (Hartree): 0.126258
Internal energy at 0 K (Hartree): -434.055475
Internal energy at 298.15 K (Hartree): -434.047522
Enthalpy at 298.15 K (Hartree): -434.046578
Free energy at 298.15 K (Hartree): -434.088006
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1570.995136878
Atomization energy at 298.15 K (kcal/mol): -1580.22453925
Atomization enthalpy at 298.15 K (kcal/mol): -1589.114459253
Atomization free energy at 298.15 K (kcal/mol): -1461.285855881