Molecule SMILES: CCC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 2.35355, 1.20396, 0.95441
Dipole moment mu (Debye): 0.464
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1308.8778
Zero-point vibrational energy (Hartree): 0.1558
Internal energy at 0 K (Hartree): -348.681697
Internal energy at 298.15 K (Hartree): -348.671766
Enthalpy at 298.15 K (Hartree): -348.670822
Free energy at 298.15 K (Hartree): -348.71621
Heat capacity at 298.15 K (cal/mol K): 37.356
Atomization energy at 0 K (kcal/mol): -1918.934444671
Atomization energy at 298.15 K (kcal/mol): -1929.5908025091
Atomization enthalpy at 298.15 K (kcal/mol): -1940.259710527
Atomization free energy at 298.15 K (kcal/mol): -1791.5927882831