Molecule SMILES: CCCC1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.94562, 0.9969, 0.93491
Dipole moment mu (Debye): 1.3019
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1434.0739
Zero-point vibrational energy (Hartree): 0.204349
Internal energy at 0 K (Hartree): -388.306902
Internal energy at 298.15 K (Hartree): -388.296932
Enthalpy at 298.15 K (Hartree): -388.295988
Free energy at 298.15 K (Hartree): -388.342021
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -2173.895116425
Atomization energy at 298.15 K (kcal/mol): -2188.0805848791
Atomization enthalpy at 298.15 K (kcal/mol): -2201.121476917
Atomization free energy at 298.15 K (kcal/mol): -2019.935783275