Molecule SMILES: CCCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.07429, 0.90318, 0.78368
Dipole moment mu (Debye): 1.7718
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1550.1661
Zero-point vibrational energy (Hartree): 0.180824
Internal energy at 0 K (Hartree): -424.185481
Internal energy at 298.15 K (Hartree): -424.175816
Enthalpy at 298.15 K (Hartree): -424.174871
Free energy at 298.15 K (Hartree): -424.221093
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1961.3691132871
Atomization energy at 298.15 K (kcal/mol): -1973.968238989
Atomization enthalpy at 298.15 K (kcal/mol): -1985.822511508
Atomization free energy at 298.15 K (kcal/mol): -1820.834080174