Molecule SMILES: CCC(C)(O)C1CCC1
Rotational constants A, B, C (GHz): 2.96478, 1.03529, 0.9313
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1432.3251
Zero-point vibrational energy (Hartree): 0.227449
Internal energy at 0 K (Hartree): -389.491334
Internal energy at 298.15 K (Hartree): -389.480789
Enthalpy at 298.15 K (Hartree): -389.479845
Free energy at 298.15 K (Hartree): -389.526356
Heat capacity at 298.15 K (cal/mol K): 40.336
Atomization energy at 0 K (kcal/mol): -2289.285236399
Atomization energy at 298.15 K (kcal/mol): -2304.8869926661
Atomization enthalpy at 298.15 K (kcal/mol): -2319.113876714
Atomization free energy at 298.15 K (kcal/mol): -2121.8940731041