Molecule SMILES: CC1CC2(CC12C)C#C
Rotational constants A, B, C (GHz): 2.88149, 1.24917, 1.05254
Dipole moment mu (Debye): 1.0176
Isotropic polarizability alpha (Bohr^3): 91.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1244.9354
Zero-point vibrational energy (Hartree): 0.180449
Internal energy at 0 K (Hartree): -349.909792
Internal energy at 298.15 K (Hartree): -349.900218
Enthalpy at 298.15 K (Hartree): -349.899274
Free energy at 298.15 K (Hartree): -349.943519
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -2061.723490112
Atomization energy at 298.15 K (kcal/mol): -2074.3809741511
Atomization enthalpy at 298.15 K (kcal/mol): -2086.235874179
Atomization free energy at 298.15 K (kcal/mol): -1920.517649878