Molecule SMILES: CC#CC1(O)CC2CC12
Rotational constants A, B, C (GHz): 2.91478, 1.07001, 0.91617
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1363.1343
Zero-point vibrational energy (Hartree): 0.157275
Internal energy at 0 K (Hartree): -385.832888
Internal energy at 298.15 K (Hartree): -385.823423
Enthalpy at 298.15 K (Hartree): -385.822479
Free energy at 298.15 K (Hartree): -385.868605
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1877.1323051271
Atomization energy at 298.15 K (kcal/mol): -1888.08045465
Atomization enthalpy at 298.15 K (kcal/mol): -1898.749362668
Atomization free energy at 298.15 K (kcal/mol): -1750.290145903