Molecule SMILES: CCC(CC)COC=O
Rotational constants A, B, C (GHz): 2.46601, 0.81955, 0.68433
Dipole moment mu (Debye): 4.0808
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1731.9085
Zero-point vibrational energy (Hartree): 0.203256
Internal energy at 0 K (Hartree): -425.458736
Internal energy at 298.15 K (Hartree): -425.447552
Enthalpy at 298.15 K (Hartree): -425.446608
Free energy at 298.15 K (Hartree): -425.496761
Heat capacity at 298.15 K (cal/mol K): 38.836
Atomization energy at 0 K (kcal/mol): -2132.4964651681
Atomization energy at 298.15 K (kcal/mol): -2145.9195101871
Atomization enthalpy at 298.15 K (kcal/mol): -2158.9604022251
Atomization free energy at 298.15 K (kcal/mol): -1980.1046495001