Molecule SMILES: Cc1nc(nn1C)C=O
Rotational constants A, B, C (GHz): 3.6539, 1.14118, 0.87919
Dipole moment mu (Debye): 6.5019
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1275.8466
Zero-point vibrational energy (Hartree): 0.123953
Internal energy at 0 K (Hartree): -434.112729
Internal energy at 298.15 K (Hartree): -434.103758
Enthalpy at 298.15 K (Hartree): -434.102814
Free energy at 298.15 K (Hartree): -434.14784
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1606.922537164
Atomization energy at 298.15 K (kcal/mol): -1615.513135374
Atomization enthalpy at 298.15 K (kcal/mol): -1624.403055377
Atomization free energy at 298.15 K (kcal/mol): -1498.832229387