Molecule SMILES: CCCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.28159, 0.95593, 0.83468
Dipole moment mu (Debye): 1.4314
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1452.7751
Zero-point vibrational energy (Hartree): 0.19881
Internal energy at 0 K (Hartree): -350.197235
Internal energy at 298.15 K (Hartree): -350.18744
Enthalpy at 298.15 K (Hartree): -350.186496
Free energy at 298.15 K (Hartree): -350.232266
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -2008.92613787
Atomization energy at 298.15 K (kcal/mol): -2022.332240146
Atomization enthalpy at 298.15 K (kcal/mol): -2034.780763688
Atomization free energy at 298.15 K (kcal/mol): -1864.038702333