Molecule SMILES: CC1CC2CC2CC1O
Rotational constants A, B, C (GHz): 2.49121, 1.46067, 1.20018
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1167.1766
Zero-point vibrational energy (Hartree): 0.207434
Internal energy at 0 K (Hartree): -388.29491
Internal energy at 298.15 K (Hartree): -388.285961
Enthalpy at 298.15 K (Hartree): -388.285016
Free energy at 298.15 K (Hartree): -388.327958
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -2166.3700284971
Atomization energy at 298.15 K (kcal/mol): -2181.1961836401
Atomization enthalpy at 298.15 K (kcal/mol): -2194.236448169
Atomization free energy at 298.15 K (kcal/mol): -2011.1111242081