Molecule SMILES: OC12CC3CC1CC23O
Rotational constants A, B, C (GHz): 2.11837, 1.99121, 1.77214
Dipole moment mu (Debye): 0.6225
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 924.6525
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -422.992353
Internal energy at 298.15 K (Hartree): -422.984916
Enthalpy at 298.15 K (Hartree): -422.983972
Free energy at 298.15 K (Hartree): -423.023493
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1840.5221750491
Atomization energy at 298.15 K (kcal/mol): -1852.742285315
Atomization enthalpy at 298.15 K (kcal/mol): -1863.411193333
Atomization free energy at 298.15 K (kcal/mol): -1710.55188346