Molecule SMILES: C1C2OC11C=CCCC21
Rotational constants A, B, C (GHz): 3.18061, 1.65883, 1.33986
Dipole moment mu (Debye): 2.3998
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 996.0501
Zero-point vibrational energy (Hartree): 0.161587
Internal energy at 0 K (Hartree): -385.823588
Internal energy at 298.15 K (Hartree): -385.81679
Enthalpy at 298.15 K (Hartree): -385.815845
Free energy at 298.15 K (Hartree): -385.854416
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1871.296471427
Atomization energy at 298.15 K (kcal/mol): -1883.9181874531
Atomization enthalpy at 298.15 K (kcal/mol): -1894.586467962
Atomization free energy at 298.15 K (kcal/mol): -1741.386420702