Molecule SMILES: CCC(=O)C(C)CCO
Rotational constants A, B, C (GHz): 2.55542, 0.77433, 0.66406
Dipole moment mu (Debye): 3.2482
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1793.1779
Zero-point vibrational energy (Hartree): 0.202244
Internal energy at 0 K (Hartree): -425.449842
Internal energy at 298.15 K (Hartree): -425.438128
Enthalpy at 298.15 K (Hartree): -425.437184
Free energy at 298.15 K (Hartree): -425.488365
Heat capacity at 298.15 K (cal/mol K): 40.469
Atomization energy at 0 K (kcal/mol): -2126.9154001221
Atomization energy at 298.15 K (kcal/mol): -2140.005865371
Atomization enthalpy at 298.15 K (kcal/mol): -2153.046757409
Atomization free energy at 298.15 K (kcal/mol): -1974.836083936