Molecule SMILES: C1CCC(C1)(CC=O)O
Rotational constants A, B, C (GHz): 3.12401, 0.99765, 0.9512
Dipole moment mu (Debye): 3.5905
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1342.6862
Zero-point vibrational energy (Hartree): 0.181396
Internal energy at 0 K (Hartree): -424.252316
Internal energy at 298.15 K (Hartree): -424.242773
Enthalpy at 298.15 K (Hartree): -424.241828
Free energy at 298.15 K (Hartree): -424.287802
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -2003.3086773021
Atomization energy at 298.15 K (kcal/mol): -2015.9843591021
Atomization enthalpy at 298.15 K (kcal/mol): -2027.838631621
Atomization free energy at 298.15 K (kcal/mol): -1862.694578055