Molecule SMILES: CC1=CCCC2OC12
Rotational constants A, B, C (GHz): 3.09412, 2.17086, 1.4023
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 915.0707
Zero-point vibrational energy (Hartree): 0.154875
Internal energy at 0 K (Hartree): -347.804879
Internal energy at 298.15 K (Hartree): -347.797533
Enthalpy at 298.15 K (Hartree): -347.796588
Free energy at 298.15 K (Hartree): -347.836322
Heat capacity at 298.15 K (cal/mol K): 28.292
Atomization energy at 0 K (kcal/mol): -1763.4044564941
Atomization energy at 298.15 K (kcal/mol): -1774.7931173351
Atomization enthalpy at 298.15 K (kcal/mol): -1784.869029348
Atomization free energy at 298.15 K (kcal/mol): -1643.0074422091