Molecule SMILES: OC1C2NC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.32614, 1.2607, 1.08269
Dipole moment mu (Debye): 3.1276
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1112.8292
Zero-point vibrational energy (Hartree): 0.123043
Internal energy at 0 K (Hartree): -437.798267
Internal energy at 298.15 K (Hartree): -437.789706
Enthalpy at 298.15 K (Hartree): -437.788762
Free energy at 298.15 K (Hartree): -437.831579
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1570.4699118451
Atomization energy at 298.15 K (kcal/mol): -1579.318416254
Atomization enthalpy at 298.15 K (kcal/mol): -1588.208336257
Atomization free energy at 298.15 K (kcal/mol): -1461.610905543