Molecule SMILES: CC1=CC2NC2C(O)C1
Rotational constants A, B, C (GHz): 2.49285, 1.49853, 1.04092
Dipole moment mu (Debye): 1.6002
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1187.9488
Zero-point vibrational energy (Hartree): 0.172319
Internal energy at 0 K (Hartree): -403.141423
Internal energy at 298.15 K (Hartree): -403.132986
Enthalpy at 298.15 K (Hartree): -403.132042
Free energy at 298.15 K (Hartree): -403.174178
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1921.794003184
Atomization energy at 298.15 K (kcal/mol): -1934.2751571941
Atomization enthalpy at 298.15 K (kcal/mol): -1945.537061217
Atomization free energy at 298.15 K (kcal/mol): -1786.099574497