Molecule SMILES: c1c(n[nH]n1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.78681, 1.2626, 1.03231
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1125.244
Zero-point vibrational energy (Hartree): 0.126045
Internal energy at 0 K (Hartree): -434.052611
Internal energy at 298.15 K (Hartree): -434.04491
Enthalpy at 298.15 K (Hartree): -434.043966
Free energy at 298.15 K (Hartree): -434.08526
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1569.1979511021
Atomization energy at 298.15 K (kcal/mol): -1578.5854857421
Atomization enthalpy at 298.15 K (kcal/mol): -1587.475405745
Atomization free energy at 298.15 K (kcal/mol): -1459.562716167