Molecule SMILES: CC#CCC1CC1C=O
Rotational constants A, B, C (GHz): 5.60084, 0.58619, 0.5534
Dipole moment mu (Debye): 3.5524
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1982.1946
Zero-point vibrational energy (Hartree): 0.156564
Internal energy at 0 K (Hartree): -385.866124
Internal energy at 298.15 K (Hartree): -385.855849
Enthalpy at 298.15 K (Hartree): -385.854905
Free energy at 298.15 K (Hartree): -385.905381
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1897.9881942511
Atomization energy at 298.15 K (kcal/mol): -1908.4280614841
Atomization enthalpy at 298.15 K (kcal/mol): -1919.096969502
Atomization free energy at 298.15 K (kcal/mol): -1773.3674168871