Molecule SMILES: CC(CO)C1CCCO1
Rotational constants A, B, C (GHz): 3.3136, 0.94073, 0.77566
Dipole moment mu (Debye): 1.3381
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1523.8007
Zero-point vibrational energy (Hartree): 0.205827
Internal energy at 0 K (Hartree): -425.433871
Internal energy at 298.15 K (Hartree): -425.423739
Enthalpy at 298.15 K (Hartree): -425.422795
Free energy at 298.15 K (Hartree): -425.469784
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -2116.8934538831
Atomization energy at 298.15 K (kcal/mol): -2130.9766383701
Atomization enthalpy at 298.15 K (kcal/mol): -2144.017530408
Atomization free energy at 298.15 K (kcal/mol): -1963.176339207