Molecule SMILES: CC1CC2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.26449, 1.51408, 1.29215
Dipole moment mu (Debye): 1.3523
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1066.508
Zero-point vibrational energy (Hartree): 0.18493
Internal energy at 0 K (Hartree): -387.07106
Internal energy at 298.15 K (Hartree): -387.06359
Enthalpy at 298.15 K (Hartree): -387.062646
Free energy at 298.15 K (Hartree): -387.1026
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -2026.2447587611
Atomization energy at 298.15 K (kcal/mol): -2040.2218942271
Atomization enthalpy at 298.15 K (kcal/mol): -2052.076794255
Atomization free energy at 298.15 K (kcal/mol): -1883.4105326721