Molecule SMILES: CC1C2C3CC1C23C#C
Rotational constants A, B, C (GHz): 3.7454, 1.21976, 1.1232
Dipole moment mu (Debye): 0.8534
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1161.2515
Zero-point vibrational energy (Hartree): 0.159132
Internal energy at 0 K (Hartree): -348.67917
Internal energy at 298.15 K (Hartree): -348.671102
Enthalpy at 298.15 K (Hartree): -348.670158
Free energy at 298.15 K (Hartree): -348.711419
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1917.348729428
Atomization energy at 298.15 K (kcal/mol): -1929.1741365331
Atomization enthalpy at 298.15 K (kcal/mol): -1939.843044551
Atomization free energy at 298.15 K (kcal/mol): -1788.586392664