Molecule SMILES: CCCC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.14194, 0.89724, 0.7789
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1596.5786
Zero-point vibrational energy (Hartree): 0.204802
Internal energy at 0 K (Hartree): -388.310052
Internal energy at 298.15 K (Hartree): -388.300158
Enthalpy at 298.15 K (Hartree): -388.299214
Free energy at 298.15 K (Hartree): -388.345451
Heat capacity at 298.15 K (cal/mol K): 36.667
Atomization energy at 0 K (kcal/mol): -2175.871769775
Atomization energy at 298.15 K (kcal/mol): -2190.1049289131
Atomization enthalpy at 298.15 K (kcal/mol): -2203.145820951
Atomization free energy at 298.15 K (kcal/mol): -2022.0881391451