Molecule SMILES: CC1C(C#C)C1(C)C
Rotational constants A, B, C (GHz): 2.68826, 1.64841, 1.40653
Dipole moment mu (Debye): 0.8957
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1029.0143
Zero-point vibrational energy (Hartree): 0.174009
Internal energy at 0 K (Hartree): -311.838125
Internal energy at 298.15 K (Hartree): -311.828549
Enthalpy at 298.15 K (Hartree): -311.827605
Free energy at 298.15 K (Hartree): -311.871483
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -1920.599853557
Atomization energy at 298.15 K (kcal/mol): -1932.3669023251
Atomization enthalpy at 298.15 K (kcal/mol): -1943.629433857
Atomization free energy at 298.15 K (kcal/mol): -1788.2895809071