Molecule SMILES: C1CN1c2nc([nH]n2)O
Rotational constants A, B, C (GHz): 5.1014, 1.07797, 0.92774
Dipole moment mu (Debye): 1.9017
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1205.9247
Zero-point vibrational energy (Hartree): 0.114877
Internal energy at 0 K (Hartree): -450.122785
Internal energy at 298.15 K (Hartree): -450.115197
Enthalpy at 298.15 K (Hartree): -450.114252
Free energy at 298.15 K (Hartree): -450.155355
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1464.628596324
Atomization energy at 298.15 K (kcal/mol): -1473.197859228
Atomization enthalpy at 298.15 K (kcal/mol): -1481.494155717
Atomization free energy at 298.15 K (kcal/mol): -1361.321162145