Molecule SMILES: CC#CC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.34248, 1.00772, 0.84098
Dipole moment mu (Debye): 4.346
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1364.8751
Zero-point vibrational energy (Hartree): 0.110783
Internal energy at 0 K (Hartree): -420.599313
Internal energy at 298.15 K (Hartree): -420.590715
Enthalpy at 298.15 K (Hartree): -420.589771
Free energy at 298.15 K (Hartree): -420.634585
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1594.5712775171
Atomization energy at 298.15 K (kcal/mol): -1602.5086388581
Atomization enthalpy at 298.15 K (kcal/mol): -1610.805562856
Atomization free energy at 298.15 K (kcal/mol): -1493.9357766601