Molecule SMILES: C1C2NC22COCOC12
Rotational constants A, B, C (GHz): 3.03014, 1.74857, 1.28124
Dipole moment mu (Debye): 1.4339
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 983.3775
Zero-point vibrational energy (Hartree): 0.150452
Internal energy at 0 K (Hartree): -439.036809
Internal energy at 298.15 K (Hartree): -439.029928
Enthalpy at 298.15 K (Hartree): -439.028984
Free energy at 298.15 K (Hartree): -439.067941
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1719.814543809
Atomization energy at 298.15 K (kcal/mol): -1731.494368826
Atomization enthalpy at 298.15 K (kcal/mol): -1741.570280839
Atomization free energy at 298.15 K (kcal/mol): -1596.216606115