Molecule SMILES: N=C1OC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.7261, 1.66756, 1.35988
Dipole moment mu (Debye): 5.9957
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 933.8678
Zero-point vibrational energy (Hartree): 0.090075
Internal energy at 0 K (Hartree): -452.744831
Internal energy at 298.15 K (Hartree): -452.737859
Enthalpy at 298.15 K (Hartree): -452.736915
Free energy at 298.15 K (Hartree): -452.776718
Heat capacity at 298.15 K (cal/mol K): 25.947
Atomization energy at 0 K (kcal/mol): -1388.676789491
Atomization energy at 298.15 K (kcal/mol): -1395.85611996
Atomization enthalpy at 298.15 K (kcal/mol): -1402.967051948
Atomization free energy at 298.15 K (kcal/mol): -1298.671918603