Molecule SMILES: CCC#CC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.72696, 0.56231, 0.55313
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 2025.9281
Zero-point vibrational energy (Hartree): 0.157021
Internal energy at 0 K (Hartree): -385.879227
Internal energy at 298.15 K (Hartree): -385.869469
Enthalpy at 298.15 K (Hartree): -385.868525
Free energy at 298.15 K (Hartree): -385.915659
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1906.2104446781
Atomization energy at 298.15 K (kcal/mol): -1916.9747340641
Atomization enthalpy at 298.15 K (kcal/mol): -1927.643642082
Atomization free energy at 298.15 K (kcal/mol): -1779.8169543891