Molecule SMILES: Cc1c(nc[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 2.61962, 1.53592, 0.97995
Dipole moment mu (Debye): 4.6549
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1173.5779
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -418.085632
Internal energy at 298.15 K (Hartree): -418.076773
Enthalpy at 298.15 K (Hartree): -418.075829
Free energy at 298.15 K (Hartree): -418.119675
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1738.523097135
Atomization energy at 298.15 K (kcal/mol): -1748.073156606
Atomization enthalpy at 298.15 K (kcal/mol): -1757.556072614
Atomization free energy at 298.15 K (kcal/mol): -1623.385235779