Molecule SMILES: CC1=CC2NC1C2O
Rotational constants A, B, C (GHz): 4.2729, 1.66173, 1.53352
Dipole moment mu (Debye): 2.1962
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 889.4299
Zero-point vibrational energy (Hartree): 0.143767
Internal energy at 0 K (Hartree): -363.819836
Internal energy at 298.15 K (Hartree): -363.812917
Enthalpy at 298.15 K (Hartree): -363.811973
Free energy at 298.15 K (Hartree): -363.850621
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1624.185937263
Atomization energy at 298.15 K (kcal/mol): -1634.9533641941
Atomization enthalpy at 298.15 K (kcal/mol): -1644.436907711
Atomization free energy at 298.15 K (kcal/mol): -1509.753396023