Molecule SMILES: CC1OC11C2CC2C1O
Rotational constants A, B, C (GHz): 2.53476, 1.44468, 1.19952
Dipole moment mu (Debye): 2.7618
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1120.1521
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -422.975616
Internal energy at 298.15 K (Hartree): -422.966981
Enthalpy at 298.15 K (Hartree): -422.966037
Free energy at 298.15 K (Hartree): -423.008651
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1830.0195569161
Atomization energy at 298.15 K (kcal/mol): -1841.4879114001
Atomization enthalpy at 298.15 K (kcal/mol): -1852.156819418
Atomization free energy at 298.15 K (kcal/mol): -1701.2383948821