Molecule SMILES: CC1C2CC1(C#C)C2C
Rotational constants A, B, C (GHz): 1.88176, 1.64858, 1.19856
Dipole moment mu (Debye): 0.6583
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1183.9101
Zero-point vibrational energy (Hartree): 0.181458
Internal energy at 0 K (Hartree): -349.87885
Internal energy at 298.15 K (Hartree): -349.869676
Enthalpy at 298.15 K (Hartree): -349.868732
Free energy at 298.15 K (Hartree): -349.912239
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -2042.307106634
Atomization energy at 298.15 K (kcal/mol): -2055.2155942731
Atomization enthalpy at 298.15 K (kcal/mol): -2067.070494301
Atomization free energy at 298.15 K (kcal/mol): -1900.8891683581