Molecule SMILES: O=C(C#C)C1CCO1
Rotational constants A, B, C (GHz): 4.43031, 1.43944, 1.2083
Dipole moment mu (Debye): 4.0198
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 974.6237
Zero-point vibrational energy (Hartree): 0.10525
Internal energy at 0 K (Hartree): -382.488197
Internal energy at 298.15 K (Hartree): -382.480294
Enthalpy at 298.15 K (Hartree): -382.479349
Free energy at 298.15 K (Hartree): -382.52175
Heat capacity at 298.15 K (cal/mol K): 27.227
Atomization energy at 0 K (kcal/mol): -1428.6930384211
Atomization energy at 298.15 K (kcal/mol): -1436.1773382641
Atomization enthalpy at 298.15 K (kcal/mol): -1443.881266257
Atomization free energy at 298.15 K (kcal/mol): -1336.1059679981