Molecule SMILES: ON=C1CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.40732, 1.22409, 1.1071
Dipole moment mu (Debye): 0.8939
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1177.3212
Zero-point vibrational energy (Hartree): 0.120737
Internal energy at 0 K (Hartree): -437.787243
Internal energy at 298.15 K (Hartree): -437.777844
Enthalpy at 298.15 K (Hartree): -437.7769
Free energy at 298.15 K (Hartree): -437.821785
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1563.552252629
Atomization energy at 298.15 K (kcal/mol): -1571.8749044961
Atomization enthalpy at 298.15 K (kcal/mol): -1580.764824499
Atomization free energy at 298.15 K (kcal/mol): -1455.465082397