Molecule SMILES: OC1CCCC=CCC1
Rotational constants A, B, C (GHz): 2.23767, 1.42709, 0.97902
Dipole moment mu (Debye): 1.2729
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1275.2226
Zero-point vibrational energy (Hartree): 0.20812
Internal energy at 0 K (Hartree): -388.30018
Internal energy at 298.15 K (Hartree): -388.291397
Enthalpy at 298.15 K (Hartree): -388.290452
Free energy at 298.15 K (Hartree): -388.333091
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -2169.6770009271
Atomization energy at 298.15 K (kcal/mol): -2184.6073225641
Atomization enthalpy at 298.15 K (kcal/mol): -2197.647587093
Atomization free energy at 298.15 K (kcal/mol): -2014.332127905