Molecule SMILES: CCCC(C)(O)C1CC1
Rotational constants A, B, C (GHz): 3.06136, 0.85559, 0.81007
Dipole moment mu (Debye): 1.2993
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1612.9225
Zero-point vibrational energy (Hartree): 0.226621
Internal energy at 0 K (Hartree): -389.485532
Internal energy at 298.15 K (Hartree): -389.474489
Enthalpy at 298.15 K (Hartree): -389.473545
Free energy at 298.15 K (Hartree): -389.521748
Heat capacity at 298.15 K (cal/mol K): 41.443
Atomization energy at 0 K (kcal/mol): -2285.644429181
Atomization energy at 298.15 K (kcal/mol): -2300.9336859661
Atomization enthalpy at 298.15 K (kcal/mol): -2315.160570014
Atomization free energy at 298.15 K (kcal/mol): -2119.0025116321