Molecule SMILES: CC12CC1(CC2=O)C#C
Rotational constants A, B, C (GHz): 2.77011, 1.33944, 1.13839
Dipole moment mu (Debye): 2.6589
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1123.4612
Zero-point vibrational energy (Hartree): 0.133467
Internal energy at 0 K (Hartree): -384.658568
Internal energy at 298.15 K (Hartree): -384.649737
Enthalpy at 298.15 K (Hartree): -384.648793
Free energy at 298.15 K (Hartree): -384.691991
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1768.0875561611
Atomization energy at 298.15 K (kcal/mol): -1777.6564409021
Atomization enthalpy at 298.15 K (kcal/mol): -1787.13935691
Atomization free energy at 298.15 K (kcal/mol): -1653.176853063