Molecule SMILES: CCC1OCCC=C1C
Rotational constants A, B, C (GHz): 2.17387, 1.4361, 0.93045
Dipole moment mu (Debye): 1.0706
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1347.5816
Zero-point vibrational energy (Hartree): 0.205879
Internal energy at 0 K (Hartree): -388.312288
Internal energy at 298.15 K (Hartree): -388.302733
Enthalpy at 298.15 K (Hartree): -388.301789
Free energy at 298.15 K (Hartree): -388.346537
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -2177.2748798991
Atomization energy at 298.15 K (kcal/mol): -2191.720764588
Atomization enthalpy at 298.15 K (kcal/mol): -2204.761656626
Atomization free energy at 298.15 K (kcal/mol): -2022.769613919