Molecule SMILES: CCCC1=CCOCC1
Rotational constants A, B, C (GHz): 4.06206, 0.79201, 0.71194
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1680.5464
Zero-point vibrational energy (Hartree): 0.206406
Internal energy at 0 K (Hartree): -388.307087
Internal energy at 298.15 K (Hartree): -388.297553
Enthalpy at 298.15 K (Hartree): -388.296608
Free energy at 298.15 K (Hartree): -388.342128
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -2174.0112055901
Atomization energy at 298.15 K (kcal/mol): -2188.4702679681
Atomization enthalpy at 298.15 K (kcal/mol): -2201.510532497
Atomization free energy at 298.15 K (kcal/mol): -2020.0029267381