Molecule SMILES: CCc1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 2.86033, 1.43564, 1.02785
Dipole moment mu (Debye): 1.6796
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1153.7482
Zero-point vibrational energy (Hartree): 0.138468
Internal energy at 0 K (Hartree): -418.088704
Internal energy at 298.15 K (Hartree): -418.080716
Enthalpy at 298.15 K (Hartree): -418.079772
Free energy at 298.15 K (Hartree): -418.121503
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1740.450804783
Atomization energy at 298.15 K (kcal/mol): -1750.547424593
Atomization enthalpy at 298.15 K (kcal/mol): -1760.030340601
Atomization free energy at 298.15 K (kcal/mol): -1624.5323222311