Molecule SMILES: CC#CC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.37622, 0.97666, 0.8611
Dipole moment mu (Debye): 2.8871
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1396.5041
Zero-point vibrational energy (Hartree): 0.135037
Internal energy at 0 K (Hartree): -384.63856
Internal energy at 298.15 K (Hartree): -384.629869
Enthalpy at 298.15 K (Hartree): -384.628925
Free energy at 298.15 K (Hartree): -384.674008
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1755.532356089
Atomization energy at 298.15 K (kcal/mol): -1765.1890920901
Atomization enthalpy at 298.15 K (kcal/mol): -1774.672008098
Atomization free energy at 298.15 K (kcal/mol): -1641.8923587161