Molecule SMILES: O=COC(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.9277, 1.38405, 0.89027
Dipole moment mu (Debye): 3.2705
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1279.2411
Zero-point vibrational energy (Hartree): 0.122056
Internal energy at 0 K (Hartree): -437.83142
Internal energy at 298.15 K (Hartree): -437.822226
Enthalpy at 298.15 K (Hartree): -437.821282
Free energy at 298.15 K (Hartree): -437.866555
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1591.2737177221
Atomization energy at 298.15 K (kcal/mol): -1599.725008934
Atomization enthalpy at 298.15 K (kcal/mol): -1608.614928937
Atomization free energy at 298.15 K (kcal/mol): -1483.558660327