Molecule SMILES: OC1CCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.05217, 1.66018, 1.14149
Dipole moment mu (Debye): 3.4907
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1102.9927
Zero-point vibrational energy (Hartree): 0.134235
Internal energy at 0 K (Hartree): -421.815975
Internal energy at 298.15 K (Hartree): -421.807105
Enthalpy at 298.15 K (Hartree): -421.80616
Free energy at 298.15 K (Hartree): -421.849692
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1730.186012561
Atomization energy at 298.15 K (kcal/mol): -1739.729796942
Atomization enthalpy at 298.15 K (kcal/mol): -1749.212085441
Atomization free energy at 298.15 K (kcal/mol): -1615.2037734371