Molecule SMILES: CC1(CC1)CC(=O)CO
Rotational constants A, B, C (GHz): 3.75794, 0.82128, 0.80126
Dipole moment mu (Debye): 2.7952
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1536.1021
Zero-point vibrational energy (Hartree): 0.179786
Internal energy at 0 K (Hartree): -424.233769
Internal energy at 298.15 K (Hartree): -424.223681
Enthalpy at 298.15 K (Hartree): -424.222737
Free energy at 298.15 K (Hartree): -424.26966
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1991.6702678791
Atomization energy at 298.15 K (kcal/mol): -2004.003957274
Atomization enthalpy at 298.15 K (kcal/mol): -2015.8588573021
Atomization free energy at 298.15 K (kcal/mol): -1851.310309777