Molecule SMILES: CCC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.48004, 1.25607, 0.98129
Dipole moment mu (Debye): 0.643
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1304.1723
Zero-point vibrational energy (Hartree): 0.18222
Internal energy at 0 K (Hartree): -349.878053
Internal energy at 298.15 K (Hartree): -349.869181
Enthalpy at 298.15 K (Hartree): -349.868237
Free energy at 298.15 K (Hartree): -349.911655
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -2041.8069819611
Atomization energy at 298.15 K (kcal/mol): -2054.9049773181
Atomization enthalpy at 298.15 K (kcal/mol): -2066.759877346
Atomization free energy at 298.15 K (kcal/mol): -1900.5227031021