Molecule SMILES: CCCC(C)C1CC1O
Rotational constants A, B, C (GHz): 3.10725, 0.75232, 0.67983
Dipole moment mu (Debye): 1.3676
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1799.1283
Zero-point vibrational energy (Hartree): 0.226937
Internal energy at 0 K (Hartree): -389.483288
Internal energy at 298.15 K (Hartree): -389.472159
Enthalpy at 298.15 K (Hartree): -389.471214
Free energy at 298.15 K (Hartree): -389.520046
Heat capacity at 298.15 K (cal/mol K): 40.901
Atomization energy at 0 K (kcal/mol): -2284.2362989851
Atomization energy at 298.15 K (kcal/mol): -2299.4715899961
Atomization enthalpy at 298.15 K (kcal/mol): -2313.697846535
Atomization free energy at 298.15 K (kcal/mol): -2117.9344913141