Molecule SMILES: Cc1c(ncn1C)O
Rotational constants A, B, C (GHz): 3.37416, 2.0396, 1.29177
Dipole moment mu (Debye): 3.0628
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 920.9798
Zero-point vibrational energy (Hartree): 0.131044
Internal energy at 0 K (Hartree): -379.967792
Internal energy at 298.15 K (Hartree): -379.95963
Enthalpy at 298.15 K (Hartree): -379.958685
Free energy at 298.15 K (Hartree): -380.000198
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1568.425487523
Atomization energy at 298.15 K (kcal/mol): -1577.523740514
Atomization enthalpy at 298.15 K (kcal/mol): -1586.413660517
Atomization free energy at 298.15 K (kcal/mol): -1461.387512339