Molecule SMILES: CC#CC1CCC1C=O
Rotational constants A, B, C (GHz): 2.23944, 1.08341, 0.78958
Dipole moment mu (Debye): 2.7924
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1485.308
Zero-point vibrational energy (Hartree): 0.157074
Internal energy at 0 K (Hartree): -385.866052
Internal energy at 298.15 K (Hartree): -385.856069
Enthalpy at 298.15 K (Hartree): -385.855124
Free energy at 298.15 K (Hartree): -385.903482
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -1897.9430136031
Atomization energy at 298.15 K (kcal/mol): -1908.5661134641
Atomization enthalpy at 298.15 K (kcal/mol): -1919.234393973
Atomization free energy at 298.15 K (kcal/mol): -1772.1757772961