Molecule SMILES: CC1CCC=CC1C#C
Rotational constants A, B, C (GHz): 2.16389, 1.54533, 1.119
Dipole moment mu (Debye): 0.7155
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1190.4806
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -349.944096
Internal energy at 298.15 K (Hartree): -349.935139
Enthalpy at 298.15 K (Hartree): -349.934195
Free energy at 298.15 K (Hartree): -349.977331
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2083.249558848
Atomization energy at 298.15 K (kcal/mol): -2096.2942159401
Atomization enthalpy at 298.15 K (kcal/mol): -2108.149115968
Atomization free energy at 298.15 K (kcal/mol): -1941.7349841861