Molecule SMILES: Cc1c2c(cc[nH]2)on1
Rotational constants A, B, C (GHz): 3.41867, 1.63003, 1.1114
Dipole moment mu (Debye): 4.8678
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1031.999
Zero-point vibrational energy (Hartree): 0.114971
Internal energy at 0 K (Hartree): -416.818971
Internal energy at 298.15 K (Hartree): -416.811821
Enthalpy at 298.15 K (Hartree): -416.810876
Free energy at 298.15 K (Hartree): -416.850406
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1571.5335396
Atomization energy at 298.15 K (kcal/mol): -1580.378906464
Atomization enthalpy at 298.15 K (kcal/mol): -1588.675202953
Atomization free energy at 298.15 K (kcal/mol): -1468.130096544