Molecule SMILES: CC1OC2C3CC2C13O
Rotational constants A, B, C (GHz): 2.73358, 1.8744, 1.37636
Dipole moment mu (Debye): 1.3291
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 978.3542
Zero-point vibrational energy (Hartree): 0.159695
Internal energy at 0 K (Hartree): -422.984625
Internal energy at 298.15 K (Hartree): -422.976986
Enthalpy at 298.15 K (Hartree): -422.976042
Free energy at 298.15 K (Hartree): -423.016194
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1835.6727854971
Atomization energy at 298.15 K (kcal/mol): -1847.766138945
Atomization enthalpy at 298.15 K (kcal/mol): -1858.435046963
Atomization free energy at 298.15 K (kcal/mol): -1705.971695269