Molecule SMILES: C1CC2(CC=CC2)O1
Rotational constants A, B, C (GHz): 4.56889, 1.66168, 1.54222
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 892.2687
Zero-point vibrational energy (Hartree): 0.154819
Internal energy at 0 K (Hartree): -347.80009
Internal energy at 298.15 K (Hartree): -347.79298
Enthalpy at 298.15 K (Hartree): -347.792036
Free energy at 298.15 K (Hartree): -347.83194
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1760.3993158931
Atomization energy at 298.15 K (kcal/mol): -1771.9360688581
Atomization enthalpy at 298.15 K (kcal/mol): -1782.01260838
Atomization free energy at 298.15 K (kcal/mol): -1640.257697771