Molecule SMILES: CCC(O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.52923, 1.04392, 0.88547
Dipole moment mu (Debye): 2.585
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1450.2043
Zero-point vibrational energy (Hartree): 0.204289
Internal energy at 0 K (Hartree): -425.414184
Internal energy at 298.15 K (Hartree): -425.403698
Enthalpy at 298.15 K (Hartree): -425.402754
Free energy at 298.15 K (Hartree): -425.449554
Heat capacity at 298.15 K (cal/mol K): 39.282
Atomization energy at 0 K (kcal/mol): -2104.5396842
Atomization energy at 298.15 K (kcal/mol): -2118.4007305011
Atomization enthalpy at 298.15 K (kcal/mol): -2131.441622539
Atomization free energy at 298.15 K (kcal/mol): -1950.481832137