Molecule SMILES: CCC(C)C(=O)C(C)O
Rotational constants A, B, C (GHz): 2.56139, 0.87755, 0.8742
Dipole moment mu (Debye): 2.9314
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1552.3697
Zero-point vibrational energy (Hartree): 0.202452
Internal energy at 0 K (Hartree): -425.458269
Internal energy at 298.15 K (Hartree): -425.446921
Enthalpy at 298.15 K (Hartree): -425.445977
Free energy at 298.15 K (Hartree): -425.495812
Heat capacity at 298.15 K (cal/mol K): 40.475
Atomization energy at 0 K (kcal/mol): -2132.203418465
Atomization energy at 298.15 K (kcal/mol): -2145.523552008
Atomization enthalpy at 298.15 K (kcal/mol): -2158.5644440461
Atomization free energy at 298.15 K (kcal/mol): -1979.5091434591