Molecule SMILES: C1C=CC(=NCC=O)O1
Rotational constants A, B, C (GHz): 6.28834, 0.74168, 0.67506
Dipole moment mu (Debye): 5.6641
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1582.6062
Zero-point vibrational energy (Hartree): 0.123016
Internal energy at 0 K (Hartree): -437.909271
Internal energy at 298.15 K (Hartree): -437.900802
Enthalpy at 298.15 K (Hartree): -437.899858
Free energy at 298.15 K (Hartree): -437.944531
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1640.125920881
Atomization energy at 298.15 K (kcal/mol): -1649.032156118
Atomization enthalpy at 298.15 K (kcal/mol): -1657.922076121
Atomization free energy at 298.15 K (kcal/mol): -1532.489302111