Molecule SMILES: C#CC#CC1(CC1)C=O
Rotational constants A, B, C (GHz): 4.35229, 0.75094, 0.67371
Dipole moment mu (Debye): 1.8184
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1600.5849
Zero-point vibrational energy (Hartree): 0.109559
Internal energy at 0 K (Hartree): -383.436612
Internal energy at 298.15 K (Hartree): -383.42754
Enthalpy at 298.15 K (Hartree): -383.426596
Free energy at 298.15 K (Hartree): -383.470895
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1629.1507884711
Atomization energy at 298.15 K (kcal/mol): -1636.791338055
Atomization enthalpy at 298.15 K (kcal/mol): -1645.088262053
Atomization free energy at 298.15 K (kcal/mol): -1528.150704885