Molecule SMILES: OC1CCCCCC=C1
Rotational constants A, B, C (GHz): 2.27458, 1.37804, 0.99462
Dipole moment mu (Debye): 1.5001
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1281.0091
Zero-point vibrational energy (Hartree): 0.207888
Internal energy at 0 K (Hartree): -388.300017
Internal energy at 298.15 K (Hartree): -388.291125
Enthalpy at 298.15 K (Hartree): -388.290181
Free energy at 298.15 K (Hartree): -388.333045
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -2169.5747169601
Atomization energy at 298.15 K (kcal/mol): -2184.4366401161
Atomization enthalpy at 298.15 K (kcal/mol): -2197.477532154
Atomization free energy at 298.15 K (kcal/mol): -2014.303262491