Molecule SMILES: N=C1C=NC=COC1=O
Rotational constants A, B, C (GHz): 2.5418, 1.85172, 1.21701
Dipole moment mu (Debye): 3.2711
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 964.3716
Zero-point vibrational energy (Hartree): 0.089785
Internal energy at 0 K (Hartree): -452.754441
Internal energy at 298.15 K (Hartree): -452.747167
Enthalpy at 298.15 K (Hartree): -452.746223
Free energy at 298.15 K (Hartree): -452.786817
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1394.707150981
Atomization energy at 298.15 K (kcal/mol): -1401.696973732
Atomization enthalpy at 298.15 K (kcal/mol): -1408.80790572
Atomization free energy at 298.15 K (kcal/mol): -1305.009131994