Molecule SMILES: CC1(C=CCCC=C1)C
Rotational constants A, B, C (GHz): 2.4849, 1.36932, 1.12058
Dipole moment mu (Debye): 0.0773
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1241.022
Zero-point vibrational energy (Hartree): 0.206531
Internal energy at 0 K (Hartree): -351.169054
Internal energy at 298.15 K (Hartree): -351.159795
Enthalpy at 298.15 K (Hartree): -351.15885
Free energy at 298.15 K (Hartree): -351.203187
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -2224.0701085561
Atomization energy at 298.15 K (kcal/mol): -2238.7023634181
Atomization enthalpy at 298.15 K (kcal/mol): -2251.742627947
Atomization free energy at 298.15 K (kcal/mol): -2069.7480752041