Molecule SMILES: CCCC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.73819, 0.90689, 0.82274
Dipole moment mu (Debye): 1.6598
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1580.8899
Zero-point vibrational energy (Hartree): 0.226522
Internal energy at 0 K (Hartree): -389.480188
Internal energy at 298.15 K (Hartree): -389.469197
Enthalpy at 298.15 K (Hartree): -389.468253
Free energy at 298.15 K (Hartree): -389.516343
Heat capacity at 298.15 K (cal/mol K): 40.761
Atomization energy at 0 K (kcal/mol): -2282.2910210851
Atomization energy at 298.15 K (kcal/mol): -2297.6129083381
Atomization enthalpy at 298.15 K (kcal/mol): -2311.839792386
Atomization free energy at 298.15 K (kcal/mol): -2115.6108254871