Molecule SMILES: c1cn[nH]c1COC=O
Rotational constants A, B, C (GHz): 4.28926, 0.89343, 0.83262
Dipole moment mu (Debye): 3.575
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1348.7017
Zero-point vibrational energy (Hartree): 0.11396
Internal energy at 0 K (Hartree): -453.980276
Internal energy at 298.15 K (Hartree): -453.972225
Enthalpy at 298.15 K (Hartree): -453.971281
Free energy at 298.15 K (Hartree): -454.015053
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1536.0780260821
Atomization energy at 298.15 K (kcal/mol): -1544.357379828
Atomization enthalpy at 298.15 K (kcal/mol): -1552.654303826
Atomization free energy at 298.15 K (kcal/mol): -1434.5156944321