Molecule SMILES: CC(C)CC(=O)CCO
Rotational constants A, B, C (GHz): 4.26739, 0.61148, 0.58166
Dipole moment mu (Debye): 1.0133
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 2005.3048
Zero-point vibrational energy (Hartree): 0.202045
Internal energy at 0 K (Hartree): -425.452788
Internal energy at 298.15 K (Hartree): -425.441261
Enthalpy at 298.15 K (Hartree): -425.440317
Free energy at 298.15 K (Hartree): -425.490961
Heat capacity at 298.15 K (cal/mol K): 40.387
Atomization energy at 0 K (kcal/mol): -2128.7640416361
Atomization energy at 298.15 K (kcal/mol): -2141.9718510681
Atomization enthalpy at 298.15 K (kcal/mol): -2155.012743106
Atomization free energy at 298.15 K (kcal/mol): -1976.4650973001