Molecule SMILES: CN1C2COC(=O)CC12
Rotational constants A, B, C (GHz): 2.64958, 1.4971, 1.37401
Dipole moment mu (Debye): 3.2364
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1024.1939
Zero-point vibrational energy (Hartree): 0.148269
Internal energy at 0 K (Hartree): -439.089387
Internal energy at 298.15 K (Hartree): -439.081109
Enthalpy at 298.15 K (Hartree): -439.080165
Free energy at 298.15 K (Hartree): -439.122668
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1752.807712011
Atomization energy at 298.15 K (kcal/mol): -1763.610906955
Atomization enthalpy at 298.15 K (kcal/mol): -1773.6868189681
Atomization free energy at 298.15 K (kcal/mol): -1630.558291158