Molecule SMILES: CCC1CC1CC#C
Rotational constants A, B, C (GHz): 5.96317, 0.89062, 0.84161
Dipole moment mu (Debye): 0.8521
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1414.4822
Zero-point vibrational energy (Hartree): 0.175339
Internal energy at 0 K (Hartree): -311.827403
Internal energy at 298.15 K (Hartree): -311.818129
Enthalpy at 298.15 K (Hartree): -311.817185
Free energy at 298.15 K (Hartree): -311.861744
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1913.871702059
Atomization energy at 298.15 K (kcal/mol): -1925.8282585451
Atomization enthalpy at 298.15 K (kcal/mol): -1937.090790077
Atomization free energy at 298.15 K (kcal/mol): -1782.178270756