Molecule SMILES: c1conc1C2(CC2)O
Rotational constants A, B, C (GHz): 3.73512, 1.25881, 1.03136
Dipole moment mu (Debye): 2.1091
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1130.8274
Zero-point vibrational energy (Hartree): 0.124284
Internal energy at 0 K (Hartree): -437.861159
Internal energy at 298.15 K (Hartree): -437.853446
Enthalpy at 298.15 K (Hartree): -437.852502
Free energy at 298.15 K (Hartree): -437.893954
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1609.935207873
Atomization energy at 298.15 K (kcal/mol): -1619.3158399141
Atomization enthalpy at 298.15 K (kcal/mol): -1628.205759917
Atomization free energy at 298.15 K (kcal/mol): -1500.7517794181