Molecule SMILES: CC1CC(C=C1C)C#C
Rotational constants A, B, C (GHz): 3.03053, 1.0826, 0.87121
Dipole moment mu (Debye): 1.1631
Isotropic polarizability alpha (Bohr^3): 91.73
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1394.2649
Zero-point vibrational energy (Hartree): 0.181229
Internal energy at 0 K (Hartree): -349.946226
Internal energy at 298.15 K (Hartree): -349.936585
Enthalpy at 298.15 K (Hartree): -349.935641
Free energy at 298.15 K (Hartree): -349.980541
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -2084.5861530181
Atomization energy at 298.15 K (kcal/mol): -2097.2015939541
Atomization enthalpy at 298.15 K (kcal/mol): -2109.056493982
Atomization free energy at 298.15 K (kcal/mol): -1943.7492880761