Molecule SMILES: CC1C(C)C1CC#C
Rotational constants A, B, C (GHz): 3.48825, 1.27212, 1.10554
Dipole moment mu (Debye): 0.8191
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1160.7445
Zero-point vibrational energy (Hartree): 0.174985
Internal energy at 0 K (Hartree): -311.826973
Internal energy at 298.15 K (Hartree): -311.817517
Enthalpy at 298.15 K (Hartree): -311.816572
Free energy at 298.15 K (Hartree): -311.861125
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1913.601873189
Atomization energy at 298.15 K (kcal/mol): -1925.4442230371
Atomization enthalpy at 298.15 K (kcal/mol): -1936.70612706
Atomization free energy at 298.15 K (kcal/mol): -1781.7898426851