Molecule SMILES: CC1CC2CC2C1O
Rotational constants A, B, C (GHz): 3.22809, 1.99589, 1.50064
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 915.9772
Zero-point vibrational energy (Hartree): 0.178413
Internal energy at 0 K (Hartree): -349.003273
Internal energy at 298.15 K (Hartree): -348.995553
Enthalpy at 298.15 K (Hartree): -348.994609
Free energy at 298.15 K (Hartree): -349.034902
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1887.555857126
Atomization energy at 298.15 K (kcal/mol): -1900.486935089
Atomization enthalpy at 298.15 K (kcal/mol): -1911.749466621
Atomization free energy at 298.15 K (kcal/mol): -1753.904597743