Molecule SMILES: C#CC1(CCC1)C2CC2
Rotational constants A, B, C (GHz): 2.1911, 1.49933, 1.13127
Dipole moment mu (Debye): 0.6218
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1194.605
Zero-point vibrational energy (Hartree): 0.18179
Internal energy at 0 K (Hartree): -349.897234
Internal energy at 298.15 K (Hartree): -349.888186
Enthalpy at 298.15 K (Hartree): -349.887242
Free energy at 298.15 K (Hartree): -349.93086
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2053.8432320901
Atomization energy at 298.15 K (kcal/mol): -2066.8307858631
Atomization enthalpy at 298.15 K (kcal/mol): -2078.685685891
Atomization free energy at 298.15 K (kcal/mol): -1912.5740134471