Molecule SMILES: O=C1NC=CC(O1)C#C
Rotational constants A, B, C (GHz): 2.65851, 1.51196, 1.17218
Dipole moment mu (Debye): 4.3217
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1039.2181
Zero-point vibrational energy (Hartree): 0.101049
Internal energy at 0 K (Hartree): -436.692228
Internal energy at 298.15 K (Hartree): -436.684432
Enthalpy at 298.15 K (Hartree): -436.683487
Free energy at 298.15 K (Hartree): -436.725015
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1504.272104908
Atomization energy at 298.15 K (kcal/mol): -1511.823548214
Atomization enthalpy at 298.15 K (kcal/mol): -1519.526848698
Atomization free energy at 298.15 K (kcal/mol): -1408.454618153