Molecule SMILES: OC1CC2CCCC2=C1
Rotational constants A, B, C (GHz): 3.74944, 1.14398, 0.95685
Dipole moment mu (Debye): 2.1102
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1272.3887
Zero-point vibrational energy (Hartree): 0.185166
Internal energy at 0 K (Hartree): -387.116307
Internal energy at 298.15 K (Hartree): -387.108289
Enthalpy at 298.15 K (Hartree): -387.107345
Free energy at 298.15 K (Hartree): -387.148889
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -2054.6376584841
Atomization energy at 298.15 K (kcal/mol): -2068.270919018
Atomization enthalpy at 298.15 K (kcal/mol): -2080.125819046
Atomization free energy at 298.15 K (kcal/mol): -1912.457296773