Molecule SMILES: O=C1CCCCC1C#C
Rotational constants A, B, C (GHz): 1.95909, 1.64703, 1.22265
Dipole moment mu (Debye): 2.8336
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1119.6786
Zero-point vibrational energy (Hartree): 0.159692
Internal energy at 0 K (Hartree): -385.896943
Internal energy at 298.15 K (Hartree): -385.888404
Enthalpy at 298.15 K (Hartree): -385.887459
Free energy at 298.15 K (Hartree): -385.930129
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1917.3273941221
Atomization energy at 298.15 K (kcal/mol): -1928.8566169791
Atomization enthalpy at 298.15 K (kcal/mol): -1939.524897488
Atomization free energy at 298.15 K (kcal/mol): -1788.897009619