Molecule SMILES: OC1CC2(C1)COCO2
Rotational constants A, B, C (GHz): 4.44222, 0.99871, 0.95824
Dipole moment mu (Debye): 0.7562
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1265.0081
Zero-point vibrational energy (Hartree): 0.159415
Internal energy at 0 K (Hartree): -460.146112
Internal energy at 298.15 K (Hartree): -460.137821
Enthalpy at 298.15 K (Hartree): -460.136877
Free energy at 298.15 K (Hartree): -460.179523
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1800.3314786171
Atomization energy at 298.15 K (kcal/mol): -1812.0150686881
Atomization enthalpy at 298.15 K (kcal/mol): -1822.683976706
Atomization free energy at 298.15 K (kcal/mol): -1671.5302362951