Molecule SMILES: CCC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.40856, 1.19862, 0.96669
Dipole moment mu (Debye): 1.0558
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1285.9098
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -387.083836
Internal energy at 298.15 K (Hartree): -387.075328
Enthalpy at 298.15 K (Hartree): -387.074384
Free energy at 298.15 K (Hartree): -387.117002
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2034.2618137451
Atomization energy at 298.15 K (kcal/mol): -2047.587594869
Atomization enthalpy at 298.15 K (kcal/mol): -2059.442494897
Atomization free energy at 298.15 K (kcal/mol): -1892.44791729