Molecule SMILES: OC1(CC1)C1COCO1
Rotational constants A, B, C (GHz): 3.20553, 1.27079, 1.06038
Dipole moment mu (Debye): 1.0497
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1161.4147
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -460.138599
Internal energy at 298.15 K (Hartree): -460.130018
Enthalpy at 298.15 K (Hartree): -460.129074
Free energy at 298.15 K (Hartree): -460.17227
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1795.6170035001
Atomization energy at 298.15 K (kcal/mol): -1807.1186159611
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7875239791
Atomization free energy at 298.15 K (kcal/mol): -1666.9789135181