Molecule SMILES: Cc1cncnc1O
Rotational constants A, B, C (GHz): 3.35473, 2.34947, 1.39362
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 836.4676
Zero-point vibrational energy (Hartree): 0.109614
Internal energy at 0 K (Hartree): -378.797227
Internal energy at 298.15 K (Hartree): -378.790516
Enthalpy at 298.15 K (Hartree): -378.789572
Free energy at 298.15 K (Hartree): -378.828069
Heat capacity at 298.15 K (cal/mol K): 25.032
Atomization energy at 0 K (kcal/mol): -1461.737034852
Atomization energy at 298.15 K (kcal/mol): -1469.9686979141
Atomization enthalpy at 298.15 K (kcal/mol): -1477.673253416
Atomization free energy at 298.15 K (kcal/mol): -1367.0885973641