Molecule SMILES: CC#CC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.41437, 0.82228, 0.77205
Dipole moment mu (Debye): 3.5614
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1509.1329
Zero-point vibrational energy (Hartree): 0.134163
Internal energy at 0 K (Hartree): -384.662735
Internal energy at 298.15 K (Hartree): -384.653773
Enthalpy at 298.15 K (Hartree): -384.652829
Free energy at 298.15 K (Hartree): -384.698224
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1770.7023861641
Atomization energy at 298.15 K (kcal/mol): -1780.1890672261
Atomization enthalpy at 298.15 K (kcal/mol): -1789.671983234
Atomization free energy at 298.15 K (kcal/mol): -1657.0881166601