Molecule SMILES: CC1CC2(CC12O)C#C
Rotational constants A, B, C (GHz): 2.98162, 1.24502, 1.05361
Dipole moment mu (Debye): 1.243
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1207.1091
Zero-point vibrational energy (Hartree): 0.156568
Internal energy at 0 K (Hartree): -385.832153
Internal energy at 298.15 K (Hartree): -385.822714
Enthalpy at 298.15 K (Hartree): -385.821769
Free energy at 298.15 K (Hartree): -385.865873
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1876.6710860121
Atomization energy at 298.15 K (kcal/mol): -1887.6355507691
Atomization enthalpy at 298.15 K (kcal/mol): -1898.303831278
Atomization free energy at 298.15 K (kcal/mol): -1748.5757913151