Molecule SMILES: CC1C2CC1C2(C)C#C
Rotational constants A, B, C (GHz): 3.48008, 1.23797, 1.0355
Dipole moment mu (Debye): 0.7491
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1229.0796
Zero-point vibrational energy (Hartree): 0.181137
Internal energy at 0 K (Hartree): -349.869778
Internal energy at 298.15 K (Hartree): -349.860701
Enthalpy at 298.15 K (Hartree): -349.859757
Free energy at 298.15 K (Hartree): -349.902841
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -2036.614344986
Atomization energy at 298.15 K (kcal/mol): -2049.5837009981
Atomization enthalpy at 298.15 K (kcal/mol): -2061.438601026
Atomization free energy at 298.15 K (kcal/mol): -1894.9918387761