Molecule SMILES: O=C1NC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.04948, 1.42482, 1.12368
Dipole moment mu (Debye): 4.2025
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1047.6986
Zero-point vibrational energy (Hartree): 0.099878
Internal energy at 0 K (Hartree): -436.633244
Internal energy at 298.15 K (Hartree): -436.625591
Enthalpy at 298.15 K (Hartree): -436.624647
Free energy at 298.15 K (Hartree): -436.665451
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1467.259114052
Atomization energy at 298.15 K (kcal/mol): -1474.900291145
Atomization enthalpy at 298.15 K (kcal/mol): -1482.604219138
Atomization free energy at 298.15 K (kcal/mol): -1371.077672077