Molecule SMILES: CC1=CCCCC=C1C
Rotational constants A, B, C (GHz): 2.34686, 1.42575, 1.06814
Dipole moment mu (Debye): 0.1653
Isotropic polarizability alpha (Bohr^3): 95.13
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1265.7711
Zero-point vibrational energy (Hartree): 0.20673
Internal energy at 0 K (Hartree): -351.182937
Internal energy at 298.15 K (Hartree): -351.173673
Enthalpy at 298.15 K (Hartree): -351.172729
Free energy at 298.15 K (Hartree): -351.216262
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -2232.781816003
Atomization energy at 298.15 K (kcal/mol): -2247.4109333201
Atomization enthalpy at 298.15 K (kcal/mol): -2260.451825358
Atomization free energy at 298.15 K (kcal/mol): -2077.952755379