Molecule SMILES: C1CC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.54009, 2.25032, 1.7202
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 809.8807
Zero-point vibrational energy (Hartree): 0.157044
Internal energy at 0 K (Hartree): -347.826035
Internal energy at 298.15 K (Hartree): -347.819559
Enthalpy at 298.15 K (Hartree): -347.818614
Free energy at 298.15 K (Hartree): -347.856831
Heat capacity at 298.15 K (cal/mol K): 25.676
Atomization energy at 0 K (kcal/mol): -1776.680036898
Atomization energy at 298.15 K (kcal/mol): -1788.6146305691
Atomization enthalpy at 298.15 K (kcal/mol): -1798.690542582
Atomization free energy at 298.15 K (kcal/mol): -1655.8770242901