Molecule SMILES: CCc1cc(on1)CO
Rotational constants A, B, C (GHz): 3.59588, 0.91721, 0.77578
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1486.6222
Zero-point vibrational energy (Hartree): 0.147076
Internal energy at 0 K (Hartree): -439.085316
Internal energy at 298.15 K (Hartree): -439.076158
Enthalpy at 298.15 K (Hartree): -439.075213
Free energy at 298.15 K (Hartree): -439.120436
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1750.253122872
Atomization energy at 298.15 K (kcal/mol): -1760.504109896
Atomization enthalpy at 298.15 K (kcal/mol): -1770.5793944
Atomization free energy at 298.15 K (kcal/mol): -1629.15769107