Molecule SMILES: CC1C2C(O)CC12C
Rotational constants A, B, C (GHz): 2.95445, 1.87839, 1.44419
Dipole moment mu (Debye): 1.4487
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 962.9712
Zero-point vibrational energy (Hartree): 0.176358
Internal energy at 0 K (Hartree): -348.980547
Internal energy at 298.15 K (Hartree): -348.972008
Enthalpy at 298.15 K (Hartree): -348.971064
Free energy at 298.15 K (Hartree): -349.012796
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1873.295087592
Atomization energy at 298.15 K (kcal/mol): -1885.7122356841
Atomization enthalpy at 298.15 K (kcal/mol): -1896.974767216
Atomization free energy at 298.15 K (kcal/mol): -1740.032883789