Molecule SMILES: C1OC1C1NC2COC12
Rotational constants A, B, C (GHz): 3.94564, 1.13809, 1.01797
Dipole moment mu (Debye): 3.3138
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1192.3752
Zero-point vibrational energy (Hartree): 0.148392
Internal energy at 0 K (Hartree): -439.000479
Internal energy at 298.15 K (Hartree): -438.992811
Enthalpy at 298.15 K (Hartree): -438.991867
Free energy at 298.15 K (Hartree): -439.033305
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1697.017141839
Atomization energy at 298.15 K (kcal/mol): -1708.203117273
Atomization enthalpy at 298.15 K (kcal/mol): -1718.279029286
Atomization free energy at 298.15 K (kcal/mol): -1574.482204391