Molecule SMILES: CC1CC(C1)C#C
Rotational constants A, B, C (GHz): 8.12432, 1.46687, 1.38058
Dipole moment mu (Debye): 0.8831
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 911.2808
Zero-point vibrational energy (Hartree): 0.147597
Internal energy at 0 K (Hartree): -272.544482
Internal energy at 298.15 K (Hartree): -272.536998
Enthalpy at 298.15 K (Hartree): -272.536054
Free energy at 298.15 K (Hartree): -272.575756
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1640.526899132
Atomization energy at 298.15 K (kcal/mol): -1650.940410987
Atomization enthalpy at 298.15 K (kcal/mol): -1660.424582013
Atomization free energy at 298.15 K (kcal/mol): -1529.406977903