Molecule SMILES: CCCC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.10385, 1.04029, 0.9406
Dipole moment mu (Debye): 1.2873
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1496.739
Zero-point vibrational energy (Hartree): 0.226224
Internal energy at 0 K (Hartree): -389.486347
Internal energy at 298.15 K (Hartree): -389.474868
Enthalpy at 298.15 K (Hartree): -389.473923
Free energy at 298.15 K (Hartree): -389.52299
Heat capacity at 298.15 K (cal/mol K): 42.009
Atomization energy at 0 K (kcal/mol): -2286.1558490161
Atomization energy at 298.15 K (kcal/mol): -2301.1715118771
Atomization enthalpy at 298.15 K (kcal/mol): -2315.397768416
Atomization free energy at 298.15 K (kcal/mol): -2119.7818778101