Molecule SMILES: CC1(O)CC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.47348, 1.15295, 1.02746
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1221.4818
Zero-point vibrational energy (Hartree): 0.156665
Internal energy at 0 K (Hartree): -385.832237
Internal energy at 298.15 K (Hartree): -385.823191
Enthalpy at 298.15 K (Hartree): -385.822247
Free energy at 298.15 K (Hartree): -385.865275
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1876.7237967681
Atomization energy at 298.15 K (kcal/mol): -1887.934872562
Atomization enthalpy at 298.15 K (kcal/mol): -1898.60378058
Atomization free energy at 298.15 K (kcal/mol): -1748.200540933