Molecule SMILES: C#CCCC1CC1
Rotational constants A, B, C (GHz): 10.0161, 1.08177, 1.04989
Dipole moment mu (Debye): 0.8334
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1120.0654
Zero-point vibrational energy (Hartree): 0.147281
Internal energy at 0 K (Hartree): -272.539126
Internal energy at 298.15 K (Hartree): -272.53132
Enthalpy at 298.15 K (Hartree): -272.530376
Free energy at 298.15 K (Hartree): -272.57135
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1637.165960928
Atomization energy at 298.15 K (kcal/mol): -1647.377414885
Atomization enthalpy at 298.15 K (kcal/mol): -1656.861585911
Atomization free energy at 298.15 K (kcal/mol): -1526.642173249