Molecule SMILES: CC1(C)C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.20408, 1.52219, 1.32614
Dipole moment mu (Debye): 0.6459
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1124.7647
Zero-point vibrational energy (Hartree): 0.181164
Internal energy at 0 K (Hartree): -349.875385
Internal energy at 298.15 K (Hartree): -349.86618
Enthalpy at 298.15 K (Hartree): -349.865236
Free energy at 298.15 K (Hartree): -349.909082
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -2040.132787949
Atomization energy at 298.15 K (kcal/mol): -2053.0218228091
Atomization enthalpy at 298.15 K (kcal/mol): -2064.876722837
Atomization free energy at 298.15 K (kcal/mol): -1898.9081224451