Molecule SMILES: OC1CC2(C1)CCC=C2
Rotational constants A, B, C (GHz): 4.31307, 0.99219, 0.94244
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1317.833
Zero-point vibrational energy (Hartree): 0.183568
Internal energy at 0 K (Hartree): -387.09101
Internal energy at 298.15 K (Hartree): -387.08265
Enthalpy at 298.15 K (Hartree): -387.081706
Free energy at 298.15 K (Hartree): -387.124017
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -2038.763563311
Atomization energy at 298.15 K (kcal/mol): -2052.1822157671
Atomization enthalpy at 298.15 K (kcal/mol): -2064.037115795
Atomization free energy at 298.15 K (kcal/mol): -1896.8498929251