Molecule SMILES: CC1C2CCC2CC1O
Rotational constants A, B, C (GHz): 2.20407, 1.66485, 1.35929
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1102.0311
Zero-point vibrational energy (Hartree): 0.207333
Internal energy at 0 K (Hartree): -388.295403
Internal energy at 298.15 K (Hartree): -388.286566
Enthalpy at 298.15 K (Hartree): -388.285622
Free energy at 298.15 K (Hartree): -388.328416
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -2166.6793904341
Atomization energy at 298.15 K (kcal/mol): -2181.5758265851
Atomization enthalpy at 298.15 K (kcal/mol): -2194.616718623
Atomization free energy at 298.15 K (kcal/mol): -2011.3985233301