Molecule SMILES: CC1CC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.05939, 1.34582, 1.18779
Dipole moment mu (Debye): 1.2141
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1116.3658
Zero-point vibrational energy (Hartree): 0.185102
Internal energy at 0 K (Hartree): -387.057356
Internal energy at 298.15 K (Hartree): -387.050058
Enthalpy at 298.15 K (Hartree): -387.049113
Free energy at 298.15 K (Hartree): -387.088735
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -2017.6453754251
Atomization energy at 298.15 K (kcal/mol): -2031.7304424391
Atomization enthalpy at 298.15 K (kcal/mol): -2043.584714958
Atomization free energy at 298.15 K (kcal/mol): -1874.7101203871