Molecule SMILES: OC1(CC#C)CCC1=O
Rotational constants A, B, C (GHz): 2.63115, 1.29644, 1.13119
Dipole moment mu (Debye): 2.3209
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1143.7773
Zero-point vibrational energy (Hartree): 0.132442
Internal energy at 0 K (Hartree): -421.796354
Internal energy at 298.15 K (Hartree): -421.787053
Enthalpy at 298.15 K (Hartree): -421.786109
Free energy at 298.15 K (Hartree): -421.830638
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1717.8736584721
Atomization energy at 298.15 K (kcal/mol): -1727.1469864741
Atomization enthalpy at 298.15 K (kcal/mol): -1736.629902482
Atomization free energy at 298.15 K (kcal/mol): -1603.2472169511