Molecule SMILES: Cc1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 3.47408, 1.90475, 1.23971
Dipole moment mu (Debye): 3.3187
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 903.1409
Zero-point vibrational energy (Hartree): 0.096613
Internal energy at 0 K (Hartree): -394.799416
Internal energy at 298.15 K (Hartree): -394.792255
Enthalpy at 298.15 K (Hartree): -394.791311
Free energy at 298.15 K (Hartree): -394.831327
Heat capacity at 298.15 K (cal/mol K): 24.779
Atomization energy at 0 K (kcal/mol): -1314.506480709
Atomization energy at 298.15 K (kcal/mol): -1321.566584468
Atomization enthalpy at 298.15 K (kcal/mol): -1328.678143965
Atomization free energy at 298.15 K (kcal/mol): -1226.906224309