Molecule SMILES: Cc1c(n[nH]n1)OC=O
Rotational constants A, B, C (GHz): 3.37014, 1.1475, 0.87148
Dipole moment mu (Debye): 3.209
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1238.4089
Zero-point vibrational energy (Hartree): 0.101033
Internal energy at 0 K (Hartree): -470.030857
Internal energy at 298.15 K (Hartree): -470.022528
Enthalpy at 298.15 K (Hartree): -470.021584
Free energy at 298.15 K (Hartree): -470.064999
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1419.213887467
Atomization energy at 298.15 K (kcal/mol): -1426.429613458
Atomization enthalpy at 298.15 K (kcal/mol): -1434.133541451
Atomization free energy at 298.15 K (kcal/mol): -1323.630461569