Molecule SMILES: CCCC1OCC=C1C
Rotational constants A, B, C (GHz): 2.69483, 0.99137, 0.77699
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1569.4968
Zero-point vibrational energy (Hartree): 0.204675
Internal energy at 0 K (Hartree): -388.311132
Internal energy at 298.15 K (Hartree): -388.301004
Enthalpy at 298.15 K (Hartree): -388.30006
Free energy at 298.15 K (Hartree): -388.346781
Heat capacity at 298.15 K (cal/mol K): 36.824
Atomization energy at 0 K (kcal/mol): -2176.549479495
Atomization energy at 298.15 K (kcal/mol): -2190.635801527
Atomization enthalpy at 298.15 K (kcal/mol): -2203.676693565
Atomization free energy at 298.15 K (kcal/mol): -2022.9227261151