Molecule SMILES: OC1=CNC=C1C1CO1
Rotational constants A, B, C (GHz): 2.98671, 1.30633, 0.96312
Dipole moment mu (Debye): 1.6901
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1176.865
Zero-point vibrational energy (Hartree): 0.124609
Internal energy at 0 K (Hartree): -437.885268
Internal energy at 298.15 K (Hartree): -437.876939
Enthalpy at 298.15 K (Hartree): -437.875995
Free energy at 298.15 K (Hartree): -437.918793
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1625.063822354
Atomization energy at 298.15 K (kcal/mol): -1634.057908851
Atomization enthalpy at 298.15 K (kcal/mol): -1642.947828854
Atomization free energy at 298.15 K (kcal/mol): -1516.338475469