Molecule SMILES: CC1(C)CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.28717, 1.56313, 1.19344
Dipole moment mu (Debye): 2.5858
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1133.341
Zero-point vibrational energy (Hartree): 0.18108
Internal energy at 0 K (Hartree): -424.26947
Internal energy at 298.15 K (Hartree): -424.260073
Enthalpy at 298.15 K (Hartree): -424.259129
Free energy at 298.15 K (Hartree): -424.302972
Heat capacity at 298.15 K (cal/mol K): 36.303
Atomization energy at 0 K (kcal/mol): -2014.0729666881
Atomization energy at 298.15 K (kcal/mol): -2026.8402648021
Atomization enthalpy at 298.15 K (kcal/mol): -2038.69516483
Atomization free energy at 298.15 K (kcal/mol): -1872.2138895851