Molecule SMILES: OC1CC(C2CC2)C1O
Rotational constants A, B, C (GHz): 3.68145, 0.97852, 0.86222
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1392.8627
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -424.195013
Internal energy at 298.15 K (Hartree): -424.185695
Enthalpy at 298.15 K (Hartree): -424.184751
Free energy at 298.15 K (Hartree): -424.229502
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1967.3505290751
Atomization energy at 298.15 K (kcal/mol): -1980.1674004
Atomization enthalpy at 298.15 K (kcal/mol): -1992.022300428
Atomization free energy at 298.15 K (kcal/mol): -1826.1108033551