Molecule SMILES: Cn1nc(nn1)OC
Rotational constants A, B, C (GHz): 7.32578, 1.3716, 1.17243
Dipole moment mu (Debye): 1.1102
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 992.2835
Zero-point vibrational energy (Hartree): 0.108
Internal energy at 0 K (Hartree): -412.019782
Internal energy at 298.15 K (Hartree): -412.012218
Enthalpy at 298.15 K (Hartree): -412.011274
Free energy at 298.15 K (Hartree): -412.052076
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1303.841337745
Atomization energy at 298.15 K (kcal/mol): -1311.536480612
Atomization enthalpy at 298.15 K (kcal/mol): -1319.241036114
Atomization free energy at 298.15 K (kcal/mol): -1209.487829487