Molecule SMILES: Cn1cc[nH]c1=O
Rotational constants A, B, C (GHz): 4.12084, 3.39907, 1.8849
Dipole moment mu (Debye): 3.4953
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 642.7623
Zero-point vibrational energy (Hartree): 0.103394
Internal energy at 0 K (Hartree): -340.693392
Internal energy at 298.15 K (Hartree): -340.686888
Enthalpy at 298.15 K (Hartree): -340.685944
Free energy at 298.15 K (Hartree): -340.72369
Heat capacity at 298.15 K (cal/mol K): 23.477
Atomization energy at 0 K (kcal/mol): -1300.427688785
Atomization energy at 298.15 K (kcal/mol): -1307.900065957
Atomization enthalpy at 298.15 K (kcal/mol): -1315.012252963
Atomization free energy at 298.15 K (kcal/mol): -1214.565004806