Molecule SMILES: CCCC1OC(C)C1C
Rotational constants A, B, C (GHz): 2.87542, 0.86063, 0.77402
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1666.1511
Zero-point vibrational energy (Hartree): 0.227371
Internal energy at 0 K (Hartree): -389.493018
Internal energy at 298.15 K (Hartree): -389.482179
Enthalpy at 298.15 K (Hartree): -389.481235
Free energy at 298.15 K (Hartree): -389.529753
Heat capacity at 298.15 K (cal/mol K): 39.58
Atomization energy at 0 K (kcal/mol): -2290.3419615551
Atomization energy at 298.15 K (kcal/mol): -2305.759230176
Atomization enthalpy at 298.15 K (kcal/mol): -2319.986114224
Atomization free energy at 298.15 K (kcal/mol): -2124.0257211771