Molecule SMILES: O=COC1CNC1C#C
Rotational constants A, B, C (GHz): 2.23858, 1.42602, 0.94761
Dipole moment mu (Debye): 4.7493
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1204.8599
Zero-point vibrational energy (Hartree): 0.122466
Internal energy at 0 K (Hartree): -437.835349
Internal energy at 298.15 K (Hartree): -437.826482
Enthalpy at 298.15 K (Hartree): -437.825538
Free energy at 298.15 K (Hartree): -437.869928
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1593.7392005831
Atomization energy at 298.15 K (kcal/mol): -1602.395687238
Atomization enthalpy at 298.15 K (kcal/mol): -1611.285607241
Atomization free energy at 298.15 K (kcal/mol): -1485.675248184