Molecule SMILES: CC1C2C3C2C1C3C#C
Rotational constants A, B, C (GHz): 3.53367, 1.28339, 1.11412
Dipole moment mu (Debye): 0.9682
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1146.7953
Zero-point vibrational energy (Hartree): 0.158949
Internal energy at 0 K (Hartree): -348.669647
Internal energy at 298.15 K (Hartree): -348.661649
Enthalpy at 298.15 K (Hartree): -348.660704
Free energy at 298.15 K (Hartree): -348.701861
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1911.372961221
Atomization energy at 298.15 K (kcal/mol): -1923.2422939561
Atomization enthalpy at 298.15 K (kcal/mol): -1933.910574465
Atomization free energy at 298.15 K (kcal/mol): -1782.5886616421