Molecule SMILES: CC1OC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.3317, 1.83345, 1.24981
Dipole moment mu (Debye): 1.2388
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1048.11
Zero-point vibrational energy (Hartree): 0.158929
Internal energy at 0 K (Hartree): -422.991469
Internal energy at 298.15 K (Hartree): -422.983513
Enthalpy at 298.15 K (Hartree): -422.982569
Free energy at 298.15 K (Hartree): -423.02402
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1839.9674570931
Atomization energy at 298.15 K (kcal/mol): -1851.8618901881
Atomization enthalpy at 298.15 K (kcal/mol): -1862.530798206
Atomization free energy at 298.15 K (kcal/mol): -1710.882580703