Molecule SMILES: C1CC1CC(=O)CO
Rotational constants A, B, C (GHz): 4.28539, 1.11749, 0.93063
Dipole moment mu (Debye): 3.283
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1231.9547
Zero-point vibrational energy (Hartree): 0.152347
Internal energy at 0 K (Hartree): -384.940479
Internal energy at 298.15 K (Hartree): -384.931813
Enthalpy at 298.15 K (Hartree): -384.930869
Free energy at 298.15 K (Hartree): -384.975039
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1711.818824131
Atomization energy at 298.15 K (kcal/mol): -1722.378545583
Atomization enthalpy at 298.15 K (kcal/mol): -1732.455085105
Atomization free energy at 298.15 K (kcal/mol): -1593.121731727