Molecule SMILES: CCc1cnc(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.8309, 1.03842, 0.86375
Dipole moment mu (Debye): 4.7621
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1297.2815
Zero-point vibrational energy (Hartree): 0.125609
Internal energy at 0 K (Hartree): -434.105412
Internal energy at 298.15 K (Hartree): -434.097371
Enthalpy at 298.15 K (Hartree): -434.096427
Free energy at 298.15 K (Hartree): -434.13875
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1602.331053811
Atomization energy at 298.15 K (kcal/mol): -1611.505235391
Atomization enthalpy at 298.15 K (kcal/mol): -1620.395155394
Atomization free energy at 298.15 K (kcal/mol): -1493.128172577