Molecule SMILES: CC#CC1COC2CC12
Rotational constants A, B, C (GHz): 4.01135, 0.90283, 0.81803
Dipole moment mu (Debye): 1.52
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1459.1053
Zero-point vibrational energy (Hartree): 0.159305
Internal energy at 0 K (Hartree): -385.852198
Internal energy at 298.15 K (Hartree): -385.843317
Enthalpy at 298.15 K (Hartree): -385.842372
Free energy at 298.15 K (Hartree): -385.887586
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1889.249503917
Atomization energy at 298.15 K (kcal/mol): -1900.5641186961
Atomization enthalpy at 298.15 K (kcal/mol): -1911.232399205
Atomization free energy at 298.15 K (kcal/mol): -1762.2008942321