Molecule SMILES: C#CC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 5.11851, 1.08164, 1.00692
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1179.525
Zero-point vibrational energy (Hartree): 0.135173
Internal energy at 0 K (Hartree): -384.573715
Internal energy at 298.15 K (Hartree): -384.566132
Enthalpy at 298.15 K (Hartree): -384.565187
Free energy at 298.15 K (Hartree): -384.605522
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1714.8415349841
Atomization energy at 298.15 K (kcal/mol): -1725.1935509571
Atomization enthalpy at 298.15 K (kcal/mol): -1734.675839456
Atomization free energy at 298.15 K (kcal/mol): -1598.9167773421