Molecule SMILES: C1Cn2c1nc(n2)O
Rotational constants A, B, C (GHz): 6.70165, 1.69391, 1.38067
Dipole moment mu (Debye): 3.6975
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 835.2778
Zero-point vibrational energy (Hartree): 0.098259
Internal energy at 0 K (Hartree): -394.767915
Internal energy at 298.15 K (Hartree): -394.761678
Enthalpy at 298.15 K (Hartree): -394.760734
Free energy at 298.15 K (Hartree): -394.798636
Heat capacity at 298.15 K (cal/mol K): 23.011
Atomization energy at 0 K (kcal/mol): -1294.7393197
Atomization energy at 298.15 K (kcal/mol): -1302.3792417751
Atomization enthalpy at 298.15 K (kcal/mol): -1309.490801272
Atomization free energy at 298.15 K (kcal/mol): -1206.39232759