Molecule SMILES: CCC(C)CC(O)C=O
Rotational constants A, B, C (GHz): 3.19724, 0.72912, 0.67896
Dipole moment mu (Debye): 2.1789
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1766.0069
Zero-point vibrational energy (Hartree): 0.202582
Internal energy at 0 K (Hartree): -425.445948
Internal energy at 298.15 K (Hartree): -425.434868
Enthalpy at 298.15 K (Hartree): -425.433924
Free energy at 298.15 K (Hartree): -425.483138
Heat capacity at 298.15 K (cal/mol K): 39.647
Atomization energy at 0 K (kcal/mol): -2124.4718800761
Atomization energy at 298.15 K (kcal/mol): -2137.9601860311
Atomization enthalpy at 298.15 K (kcal/mol): -2151.001078069
Atomization free energy at 298.15 K (kcal/mol): -1971.5560943931