Molecule SMILES: NC1=CC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.45546, 1.67286, 1.08612
Dipole moment mu (Debye): 5.0973
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1075.941
Zero-point vibrational energy (Hartree): 0.12541
Internal energy at 0 K (Hartree): -437.906766
Internal energy at 298.15 K (Hartree): -437.899113
Enthalpy at 298.15 K (Hartree): -437.898169
Free energy at 298.15 K (Hartree): -437.938952
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1638.554010836
Atomization energy at 298.15 K (kcal/mol): -1647.972293417
Atomization enthalpy at 298.15 K (kcal/mol): -1656.86221342
Atomization free energy at 298.15 K (kcal/mol): -1528.9884294