Molecule SMILES: CC1CC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.15958, 1.4436, 1.35074
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1069.0853
Zero-point vibrational energy (Hartree): 0.183796
Internal energy at 0 K (Hartree): -386.989944
Internal energy at 298.15 K (Hartree): -386.982335
Enthalpy at 298.15 K (Hartree): -386.98139
Free energy at 298.15 K (Hartree): -387.021454
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1975.343738717
Atomization energy at 298.15 K (kcal/mol): -1989.2336504321
Atomization enthalpy at 298.15 K (kcal/mol): -2001.087922951
Atomization free energy at 298.15 K (kcal/mol): -1832.4906873581