Molecule SMILES: O=CC1OC=NCC=C1
Rotational constants A, B, C (GHz): 2.4681, 1.64529, 1.3147
Dipole moment mu (Debye): 3.5382
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1008.5601
Zero-point vibrational energy (Hartree): 0.12402
Internal energy at 0 K (Hartree): -437.883618
Internal energy at 298.15 K (Hartree): -437.875615
Enthalpy at 298.15 K (Hartree): -437.874671
Free energy at 298.15 K (Hartree): -437.91686
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1624.0284325041
Atomization energy at 298.15 K (kcal/mol): -1633.227086935
Atomization enthalpy at 298.15 K (kcal/mol): -1642.117006938
Atomization free energy at 298.15 K (kcal/mol): -1515.125500572