Molecule SMILES: CCC(CO)C1(O)CC1
Rotational constants A, B, C (GHz): 1.9676, 1.3084, 0.9788
Dipole moment mu (Debye): 2.4253
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1351.3878
Zero-point vibrational energy (Hartree): 0.203428
Internal energy at 0 K (Hartree): -425.406061
Internal energy at 298.15 K (Hartree): -425.395305
Enthalpy at 298.15 K (Hartree): -425.394361
Free energy at 298.15 K (Hartree): -425.441862
Heat capacity at 298.15 K (cal/mol K): 39.925
Atomization energy at 0 K (kcal/mol): -2099.4424285931
Atomization energy at 298.15 K (kcal/mol): -2113.134047464
Atomization enthalpy at 298.15 K (kcal/mol): -2126.1749395021
Atomization free energy at 298.15 K (kcal/mol): -1945.655032909