Molecule SMILES: CCC#CC1CCC1=O
Rotational constants A, B, C (GHz): 3.90033, 0.6938, 0.62703
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1835.9486
Zero-point vibrational energy (Hartree): 0.157226
Internal energy at 0 K (Hartree): -385.878449
Internal energy at 298.15 K (Hartree): -385.868628
Enthalpy at 298.15 K (Hartree): -385.867684
Free energy at 298.15 K (Hartree): -385.915751
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1905.7222426761
Atomization energy at 298.15 K (kcal/mol): -1916.4469989951
Atomization enthalpy at 298.15 K (kcal/mol): -1927.115907013
Atomization free energy at 298.15 K (kcal/mol): -1779.8746852171