Molecule SMILES: CC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 3.5502, 1.58178, 1.52593
Dipole moment mu (Debye): 0.7957
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 943.1804
Zero-point vibrational energy (Hartree): 0.153202
Internal energy at 0 K (Hartree): -310.650655
Internal energy at 298.15 K (Hartree): -310.6426
Enthalpy at 298.15 K (Hartree): -310.641656
Free energy at 298.15 K (Hartree): -310.682704
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1803.303361241
Atomization energy at 298.15 K (kcal/mol): -1814.2477457101
Atomization enthalpy at 298.15 K (kcal/mol): -1824.324285232
Atomization free energy at 298.15 K (kcal/mol): -1683.542641082