Molecule SMILES: CC1(O)C2CC1CCC2
Rotational constants A, B, C (GHz): 2.53829, 1.55968, 1.48707
Dipole moment mu (Debye): 1.2426
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1067.4835
Zero-point vibrational energy (Hartree): 0.207844
Internal energy at 0 K (Hartree): -388.299251
Internal energy at 298.15 K (Hartree): -388.290791
Enthalpy at 298.15 K (Hartree): -388.289847
Free energy at 298.15 K (Hartree): -388.331367
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -2169.0940450661
Atomization energy at 298.15 K (kcal/mol): -2184.22705211
Atomization enthalpy at 298.15 K (kcal/mol): -2197.267944148
Atomization free energy at 298.15 K (kcal/mol): -2013.250302389