Molecule SMILES: O=C1NCC11CC2OC12
Rotational constants A, B, C (GHz): 3.09661, 1.49845, 1.24191
Dipole moment mu (Debye): 5.114
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1011.2876
Zero-point vibrational energy (Hartree): 0.124368
Internal energy at 0 K (Hartree): -437.855502
Internal energy at 298.15 K (Hartree): -437.84789
Enthalpy at 298.15 K (Hartree): -437.846946
Free energy at 298.15 K (Hartree): -437.888014
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1606.38538946
Atomization energy at 298.15 K (kcal/mol): -1615.82939991
Atomization enthalpy at 298.15 K (kcal/mol): -1624.719319913
Atomization free energy at 298.15 K (kcal/mol): -1497.024375958