Molecule SMILES: CC(=O)OC1(CCC1)C
Rotational constants A, B, C (GHz): 3.16711, 1.06925, 1.04466
Dipole moment mu (Debye): 1.7365
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1300.4747
Zero-point vibrational energy (Hartree): 0.180307
Internal energy at 0 K (Hartree): -424.266312
Internal energy at 298.15 K (Hartree): -424.256505
Enthalpy at 298.15 K (Hartree): -424.255561
Free energy at 298.15 K (Hartree): -424.301324
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -2012.0912932661
Atomization energy at 298.15 K (kcal/mol): -2024.60131269
Atomization enthalpy at 298.15 K (kcal/mol): -2036.456212718
Atomization free energy at 298.15 K (kcal/mol): -1871.1797547531