Molecule SMILES: OC1C2OC(=N)C12C#C
Rotational constants A, B, C (GHz): 2.30911, 1.61767, 1.19613
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1037.3102
Zero-point vibrational energy (Hartree): 0.098952
Internal energy at 0 K (Hartree): -436.608941
Internal energy at 298.15 K (Hartree): -436.600959
Enthalpy at 298.15 K (Hartree): -436.600015
Free energy at 298.15 K (Hartree): -436.641349
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1452.0087628251
Atomization energy at 298.15 K (kcal/mol): -1459.443489457
Atomization enthalpy at 298.15 K (kcal/mol): -1467.14741745
Atomization free energy at 298.15 K (kcal/mol): -1355.953450159