Molecule SMILES: CC1CCC11OC1C#C
Rotational constants A, B, C (GHz): 2.67652, 1.23473, 1.09835
Dipole moment mu (Debye): 1.7466
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1208.8943
Zero-point vibrational energy (Hartree): 0.156783
Internal energy at 0 K (Hartree): -385.829419
Internal energy at 298.15 K (Hartree): -385.820273
Enthalpy at 298.15 K (Hartree): -385.819329
Free energy at 298.15 K (Hartree): -385.863604
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1874.955476406
Atomization energy at 298.15 K (kcal/mol): -1886.1038013001
Atomization enthalpy at 298.15 K (kcal/mol): -1896.772709318
Atomization free energy at 298.15 K (kcal/mol): -1747.1519733941