Molecule SMILES: CC1C(CC11CO1)C#C
Rotational constants A, B, C (GHz): 3.18122, 1.11099, 0.92101
Dipole moment mu (Debye): 1.6369
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1296.228
Zero-point vibrational energy (Hartree): 0.157019
Internal energy at 0 K (Hartree): -385.829076
Internal energy at 298.15 K (Hartree): -385.820028
Enthalpy at 298.15 K (Hartree): -385.819084
Free energy at 298.15 K (Hartree): -385.862803
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1874.7402408191
Atomization energy at 298.15 K (kcal/mol): -1885.9500615951
Atomization enthalpy at 298.15 K (kcal/mol): -1896.618969613
Atomization free energy at 298.15 K (kcal/mol): -1746.6493386851