Molecule SMILES: CCC(C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.98724, 0.84358, 0.82638
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1498.7641
Zero-point vibrational energy (Hartree): 0.181273
Internal energy at 0 K (Hartree): -424.266944
Internal energy at 298.15 K (Hartree): -424.257221
Enthalpy at 298.15 K (Hartree): -424.256276
Free energy at 298.15 K (Hartree): -424.302221
Heat capacity at 298.15 K (cal/mol K): 35.446
Atomization energy at 0 K (kcal/mol): -2012.4878789541
Atomization energy at 298.15 K (kcal/mol): -2025.0506091341
Atomization enthalpy at 298.15 K (kcal/mol): -2036.9048816531
Atomization free energy at 298.15 K (kcal/mol): -1871.7426303261