Molecule SMILES: C1Cn2c1c(nc2N)O
Rotational constants A, B, C (GHz): 2.15757, 1.96224, 1.04758
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1091.7152
Zero-point vibrational energy (Hartree): 0.12669
Internal energy at 0 K (Hartree): -434.06627
Internal energy at 298.15 K (Hartree): -434.058301
Enthalpy at 298.15 K (Hartree): -434.057357
Free energy at 298.15 K (Hartree): -434.098873
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1577.769096533
Atomization energy at 298.15 K (kcal/mol): -1586.988458761
Atomization enthalpy at 298.15 K (kcal/mol): -1595.878378764
Atomization free energy at 298.15 K (kcal/mol): -1468.104996184