Molecule SMILES: O=CCC12OC1C1NC21
Rotational constants A, B, C (GHz): 3.58656, 1.14337, 1.01201
Dipole moment mu (Debye): 2.3701
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1166.5953
Zero-point vibrational energy (Hartree): 0.121962
Internal energy at 0 K (Hartree): -437.782615
Internal energy at 298.15 K (Hartree): -437.77471
Enthalpy at 298.15 K (Hartree): -437.773765
Free energy at 298.15 K (Hartree): -437.816335
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1560.6481409771
Atomization energy at 298.15 K (kcal/mol): -1569.90829129
Atomization enthalpy at 298.15 K (kcal/mol): -1578.797583784
Atomization free energy at 298.15 K (kcal/mol): -1452.045158347