Molecule SMILES: CC1CCC(CC=O)O1
Rotational constants A, B, C (GHz): 3.44521, 0.87206, 0.73451
Dipole moment mu (Debye): 3.6606
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1562.202
Zero-point vibrational energy (Hartree): 0.181434
Internal energy at 0 K (Hartree): -424.253362
Internal energy at 298.15 K (Hartree): -424.243684
Enthalpy at 298.15 K (Hartree): -424.24274
Free energy at 298.15 K (Hartree): -424.289749
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -2003.9650517161
Atomization energy at 298.15 K (kcal/mol): -2016.5560198011
Atomization enthalpy at 298.15 K (kcal/mol): -2028.4109198291
Atomization free energy at 298.15 K (kcal/mol): -1863.9163380781