Molecule SMILES: O=C1COC=NC1C#C
Rotational constants A, B, C (GHz): 2.19653, 1.71923, 1.26846
Dipole moment mu (Debye): 2.0242
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1004.5881
Zero-point vibrational energy (Hartree): 0.100047
Internal energy at 0 K (Hartree): -436.661106
Internal energy at 298.15 K (Hartree): -436.652991
Enthalpy at 298.15 K (Hartree): -436.652046
Free energy at 298.15 K (Hartree): -436.695048
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1484.7427698101
Atomization energy at 298.15 K (kcal/mol): -1492.094037745
Atomization enthalpy at 298.15 K (kcal/mol): -1499.797338229
Atomization free energy at 298.15 K (kcal/mol): -1389.65005595