Molecule SMILES: CC(O)C1=COC(=N)O1
Rotational constants A, B, C (GHz): 3.51366, 1.06777, 0.98083
Dipole moment mu (Debye): 2.8143
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1238.2715
Zero-point vibrational energy (Hartree): 0.123314
Internal energy at 0 K (Hartree): -475.038324
Internal energy at 298.15 K (Hartree): -475.029782
Enthalpy at 298.15 K (Hartree): -475.028837
Free energy at 298.15 K (Hartree): -475.071969
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1584.4319870951
Atomization energy at 298.15 K (kcal/mol): -1593.2917866661
Atomization enthalpy at 298.15 K (kcal/mol): -1602.1810791601
Atomization free energy at 298.15 K (kcal/mol): -1475.525917618