Molecule SMILES: CCc1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 4.65742, 0.88714, 0.78352
Dipole moment mu (Debye): 6.5087
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1446.4214
Zero-point vibrational energy (Hartree): 0.136588
Internal energy at 0 K (Hartree): -418.064741
Internal energy at 298.15 K (Hartree): -418.056141
Enthalpy at 298.15 K (Hartree): -418.055197
Free energy at 298.15 K (Hartree): -418.098874
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1725.4138066161
Atomization energy at 298.15 K (kcal/mol): -1735.1263909181
Atomization enthalpy at 298.15 K (kcal/mol): -1744.6093069261
Atomization free energy at 298.15 K (kcal/mol): -1610.3324210701