Molecule SMILES: O=CC1CCCCC=C1
Rotational constants A, B, C (GHz): 2.99447, 1.10261, 0.86776
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1359.712
Zero-point vibrational energy (Hartree): 0.183347
Internal energy at 0 K (Hartree): -387.113958
Internal energy at 298.15 K (Hartree): -387.105076
Enthalpy at 298.15 K (Hartree): -387.104132
Free energy at 298.15 K (Hartree): -387.148712
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -2053.1636398431
Atomization energy at 298.15 K (kcal/mol): -2066.2547326011
Atomization enthalpy at 298.15 K (kcal/mol): -2078.109632629
Atomization free energy at 298.15 K (kcal/mol): -1912.34622768