Molecule SMILES: C#CC1CCCCC1
Rotational constants A, B, C (GHz): 4.23327, 1.38033, 1.11527
Dipole moment mu (Debye): 0.8576
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1098.1669
Zero-point vibrational energy (Hartree): 0.178713
Internal energy at 0 K (Hartree): -311.86528
Internal energy at 298.15 K (Hartree): -311.85745
Enthalpy at 298.15 K (Hartree): -311.856506
Free energy at 298.15 K (Hartree): -311.897089
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1937.639860452
Atomization energy at 298.15 K (kcal/mol): -1950.502539934
Atomization enthalpy at 298.15 K (kcal/mol): -1961.765071466
Atomization free energy at 298.15 K (kcal/mol): -1804.357576361