Molecule SMILES: NC1=CC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.42711, 1.81186, 1.1422
Dipole moment mu (Debye): 4.3868
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1033.2593
Zero-point vibrational energy (Hartree): 0.126185
Internal energy at 0 K (Hartree): -437.905853
Internal energy at 298.15 K (Hartree): -437.898337
Enthalpy at 298.15 K (Hartree): -437.897393
Free energy at 298.15 K (Hartree): -437.937925
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1637.981095119
Atomization energy at 298.15 K (kcal/mol): -1647.485346433
Atomization enthalpy at 298.15 K (kcal/mol): -1656.375266436
Atomization free energy at 298.15 K (kcal/mol): -1528.343977657