Molecule SMILES: OC1C2NC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.61517, 1.45016, 1.32245
Dipole moment mu (Debye): 3.7487
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1025.8444
Zero-point vibrational energy (Hartree): 0.12255
Internal energy at 0 K (Hartree): -437.79181
Internal energy at 298.15 K (Hartree): -437.783296
Enthalpy at 298.15 K (Hartree): -437.782352
Free energy at 298.15 K (Hartree): -437.824994
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1566.418086232
Atomization energy at 298.15 K (kcal/mol): -1575.2960835641
Atomization enthalpy at 298.15 K (kcal/mol): -1584.186003567
Atomization free energy at 298.15 K (kcal/mol): -1457.478758778