Molecule SMILES: C#CC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.94515, 1.79972, 1.62679
Dipole moment mu (Debye): 1.8664
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 800.0709
Zero-point vibrational energy (Hartree): 0.106641
Internal energy at 0 K (Hartree): -345.313932
Internal energy at 298.15 K (Hartree): -345.307571
Enthalpy at 298.15 K (Hartree): -345.306627
Free energy at 298.15 K (Hartree): -345.344099
Heat capacity at 298.15 K (cal/mol K): 25.708
Atomization energy at 0 K (kcal/mol): -1456.0160352991
Atomization energy at 298.15 K (kcal/mol): -1464.4685815291
Atomization enthalpy at 298.15 K (kcal/mol): -1472.173137031
Atomization free energy at 298.15 K (kcal/mol): -1361.5602430741