Molecule SMILES: CC12CC1C(O)C2C#C
Rotational constants A, B, C (GHz): 2.20303, 1.61631, 1.16871
Dipole moment mu (Debye): 1.7319
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1124.13
Zero-point vibrational energy (Hartree): 0.157157
Internal energy at 0 K (Hartree): -385.831385
Internal energy at 298.15 K (Hartree): -385.822129
Enthalpy at 298.15 K (Hartree): -385.821184
Free energy at 298.15 K (Hartree): -385.865029
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1876.1891591001
Atomization energy at 298.15 K (kcal/mol): -1887.2684580041
Atomization enthalpy at 298.15 K (kcal/mol): -1897.936738513
Atomization free energy at 298.15 K (kcal/mol): -1748.0461737191