Molecule SMILES: CC1CC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.12207, 1.34685, 1.12249
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1173.3269
Zero-point vibrational energy (Hartree): 0.183301
Internal energy at 0 K (Hartree): -387.077913
Internal energy at 298.15 K (Hartree): -387.069727
Enthalpy at 298.15 K (Hartree): -387.068783
Free energy at 298.15 K (Hartree): -387.110384
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -2030.5450779381
Atomization energy at 298.15 K (kcal/mol): -2044.0729169601
Atomization enthalpy at 298.15 K (kcal/mol): -2055.927816988
Atomization free energy at 298.15 K (kcal/mol): -1888.2950627281