Molecule SMILES: OCC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.99609, 1.24509, 0.94285
Dipole moment mu (Debye): 3.969
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1201.2669
Zero-point vibrational energy (Hartree): 0.124844
Internal energy at 0 K (Hartree): -437.874184
Internal energy at 298.15 K (Hartree): -437.866285
Enthalpy at 298.15 K (Hartree): -437.865341
Free energy at 298.15 K (Hartree): -437.906916
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1618.1085125981
Atomization energy at 298.15 K (kcal/mol): -1627.3724279651
Atomization enthalpy at 298.15 K (kcal/mol): -1636.262347968
Atomization free energy at 298.15 K (kcal/mol): -1508.8855510761