Molecule SMILES: CC1(C)C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.19226, 1.57882, 1.25787
Dipole moment mu (Debye): 0.8242
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1131.7115
Zero-point vibrational energy (Hartree): 0.180647
Internal energy at 0 K (Hartree): -349.899975
Internal energy at 298.15 K (Hartree): -349.890738
Enthalpy at 298.15 K (Hartree): -349.889794
Free energy at 298.15 K (Hartree): -349.933154
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -2055.563234259
Atomization energy at 298.15 K (kcal/mol): -2068.4321888311
Atomization enthalpy at 298.15 K (kcal/mol): -2080.287088859
Atomization free energy at 298.15 K (kcal/mol): -1914.0135190931