Molecule SMILES: C1CC2(CC2)C=C1CO
Rotational constants A, B, C (GHz): 3.19825, 1.04472, 0.85603
Dipole moment mu (Debye): 1.5587
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1404.5685
Zero-point vibrational energy (Hartree): 0.182534
Internal energy at 0 K (Hartree): -387.087514
Internal energy at 298.15 K (Hartree): -387.07839
Enthalpy at 298.15 K (Hartree): -387.077446
Free energy at 298.15 K (Hartree): -387.121745
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -2036.569791847
Atomization energy at 298.15 K (kcal/mol): -2049.509027427
Atomization enthalpy at 298.15 K (kcal/mol): -2061.363927455
Atomization free energy at 298.15 K (kcal/mol): -1895.424192477