Molecule SMILES: CC1(CCC(=C1)C#C)C
Rotational constants A, B, C (GHz): 3.39071, 1.00066, 0.93683
Dipole moment mu (Debye): 0.7573
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1372.1451
Zero-point vibrational energy (Hartree): 0.181066
Internal energy at 0 K (Hartree): -349.952294
Internal energy at 298.15 K (Hartree): -349.942785
Enthalpy at 298.15 K (Hartree): -349.941841
Free energy at 298.15 K (Hartree): -349.986104
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2088.39387763
Atomization energy at 298.15 K (kcal/mol): -2101.0921497541
Atomization enthalpy at 298.15 K (kcal/mol): -2112.947049782
Atomization free energy at 298.15 K (kcal/mol): -1947.2401206431