Molecule SMILES: Cc1c(n(nn1)C)C=O
Rotational constants A, B, C (GHz): 2.40022, 1.68523, 1.00245
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1136.496
Zero-point vibrational energy (Hartree): 0.123805
Internal energy at 0 K (Hartree): -434.090054
Internal energy at 298.15 K (Hartree): -434.081173
Enthalpy at 298.15 K (Hartree): -434.080229
Free energy at 298.15 K (Hartree): -434.12468
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1592.693770589
Atomization energy at 298.15 K (kcal/mol): -1601.340844609
Atomization enthalpy at 298.15 K (kcal/mol): -1610.230764612
Atomization free energy at 298.15 K (kcal/mol): -1484.299120947