Molecule SMILES: CC1(CC1)C(=O)CO
Rotational constants A, B, C (GHz): 3.76634, 1.44708, 1.15443
Dipole moment mu (Debye): 3.3881
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1056.9621
Zero-point vibrational energy (Hartree): 0.151973
Internal energy at 0 K (Hartree): -384.949987
Internal energy at 298.15 K (Hartree): -384.941359
Enthalpy at 298.15 K (Hartree): -384.940415
Free energy at 298.15 K (Hartree): -384.983321
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1717.7851797031
Atomization energy at 298.15 K (kcal/mol): -1728.368746497
Atomization enthalpy at 298.15 K (kcal/mol): -1738.445286019
Atomization free energy at 298.15 K (kcal/mol): -1598.318761265