Molecule SMILES: O=C(CC#C)C1CCO1
Rotational constants A, B, C (GHz): 2.88743, 1.11372, 0.933
Dipole moment mu (Debye): 1.614
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1283.9444
Zero-point vibrational energy (Hartree): 0.133409
Internal energy at 0 K (Hartree): -421.781832
Internal energy at 298.15 K (Hartree): -421.772576
Enthalpy at 298.15 K (Hartree): -421.771632
Free energy at 298.15 K (Hartree): -421.817832
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1708.7609727741
Atomization energy at 298.15 K (kcal/mol): -1718.0625386811
Atomization enthalpy at 298.15 K (kcal/mol): -1727.545454689
Atomization free energy at 298.15 K (kcal/mol): -1595.211336697