Molecule SMILES: OC1=C(NC=C1)OC=N
Rotational constants A, B, C (GHz): 3.22067, 1.45219, 1.00889
Dipole moment mu (Debye): 4.1036
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1101.7938
Zero-point vibrational energy (Hartree): 0.113661
Internal energy at 0 K (Hartree): -453.969622
Internal energy at 298.15 K (Hartree): -453.961747
Enthalpy at 298.15 K (Hartree): -453.960802
Free energy at 298.15 K (Hartree): -454.002646
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1529.3925451961
Atomization energy at 298.15 K (kcal/mol): -1537.7823405261
Atomization enthalpy at 298.15 K (kcal/mol): -1546.078637015
Atomization free energy at 298.15 K (kcal/mol): -1426.7301902691