Molecule SMILES: c1nc(on1)OCC=O
Rotational constants A, B, C (GHz): 7.5009, 0.77729, 0.70743
Dipole moment mu (Debye): 0.4855
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1454.6475
Zero-point vibrational energy (Hartree): 0.087918
Internal energy at 0 K (Hartree): -489.873426
Internal energy at 298.15 K (Hartree): -489.865468
Enthalpy at 298.15 K (Hartree): -489.864524
Free energy at 298.15 K (Hartree): -489.907867
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1332.6954565831
Atomization energy at 298.15 K (kcal/mol): -1339.255435669
Atomization enthalpy at 298.15 K (kcal/mol): -1346.366367657
Atomization free energy at 298.15 K (kcal/mol): -1244.0372200091