Molecule SMILES: NC1=CC(=O)C2OC2C1
Rotational constants A, B, C (GHz): 2.49049, 1.65815, 1.08831
Dipole moment mu (Debye): 5.8489
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1075.7997
Zero-point vibrational energy (Hartree): 0.125545
Internal energy at 0 K (Hartree): -437.907308
Internal energy at 298.15 K (Hartree): -437.899637
Enthalpy at 298.15 K (Hartree): -437.898693
Free energy at 298.15 K (Hartree): -437.939361
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1638.894120714
Atomization energy at 298.15 K (kcal/mol): -1648.301108133
Atomization enthalpy at 298.15 K (kcal/mol): -1657.191028136
Atomization free energy at 298.15 K (kcal/mol): -1529.245080581