Molecule SMILES: O=C1CC2CCCC2C1
Rotational constants A, B, C (GHz): 3.07842, 1.29995, 1.11094
Dipole moment mu (Debye): 2.97
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1169.5137
Zero-point vibrational energy (Hartree): 0.185492
Internal energy at 0 K (Hartree): -387.145654
Internal energy at 298.15 K (Hartree): -387.137873
Enthalpy at 298.15 K (Hartree): -387.136929
Free energy at 298.15 K (Hartree): -387.178802
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -2073.053165107
Atomization energy at 298.15 K (kcal/mol): -2086.835145274
Atomization enthalpy at 298.15 K (kcal/mol): -2098.690045302
Atomization free energy at 298.15 K (kcal/mol): -1931.2279734901