Molecule SMILES: OC1C2OC=NC12C#C
Rotational constants A, B, C (GHz): 2.96843, 1.51455, 1.28827
Dipole moment mu (Debye): 1.0735
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 981.7848
Zero-point vibrational energy (Hartree): 0.099908
Internal energy at 0 K (Hartree): -436.629891
Internal energy at 298.15 K (Hartree): -436.622197
Enthalpy at 298.15 K (Hartree): -436.621253
Free energy at 298.15 K (Hartree): -436.661877
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1465.155076375
Atomization energy at 298.15 K (kcal/mol): -1472.770525599
Atomization enthalpy at 298.15 K (kcal/mol): -1480.474453592
Atomization free energy at 298.15 K (kcal/mol): -1368.834954911