Molecule SMILES: OC1C2CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.27276, 1.42289, 1.31863
Dipole moment mu (Debye): 0.873
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1026.9998
Zero-point vibrational energy (Hartree): 0.160215
Internal energy at 0 K (Hartree): -422.969895
Internal energy at 298.15 K (Hartree): -422.962279
Enthalpy at 298.15 K (Hartree): -422.961335
Free energy at 298.15 K (Hartree): -423.001265
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1826.4295779271
Atomization energy at 298.15 K (kcal/mol): -1838.5373640821
Atomization enthalpy at 298.15 K (kcal/mol): -1849.2062721
Atomization free energy at 298.15 K (kcal/mol): -1696.6036134081