Molecule SMILES: CCC1(CC1)C1CC1O
Rotational constants A, B, C (GHz): 3.06839, 1.09576, 0.92211
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1372.0563
Zero-point vibrational energy (Hartree): 0.204758
Internal energy at 0 K (Hartree): -388.25675
Internal energy at 298.15 K (Hartree): -388.246856
Enthalpy at 298.15 K (Hartree): -388.245912
Free energy at 298.15 K (Hartree): -388.291731
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -2142.4242850571
Atomization energy at 298.15 K (kcal/mol): -2156.6574441951
Atomization enthalpy at 298.15 K (kcal/mol): -2169.698336233
Atomization free energy at 298.15 K (kcal/mol): -1988.3783556651