Molecule SMILES: CC1CC=CC1(C)C#C
Rotational constants A, B, C (GHz): 2.1975, 1.49898, 1.21843
Dipole moment mu (Debye): 0.7415
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1161.4501
Zero-point vibrational energy (Hartree): 0.181194
Internal energy at 0 K (Hartree): -349.939556
Internal energy at 298.15 K (Hartree): -349.930188
Enthalpy at 298.15 K (Hartree): -349.929244
Free energy at 298.15 K (Hartree): -349.972968
Heat capacity at 298.15 K (cal/mol K): 36.673
Atomization energy at 0 K (kcal/mol): -2080.400667988
Atomization energy at 298.15 K (kcal/mol): -2093.1874188811
Atomization enthalpy at 298.15 K (kcal/mol): -2105.042318909
Atomization free energy at 298.15 K (kcal/mol): -1938.997162419