Molecule SMILES: COCC1OCC2NC12
Rotational constants A, B, C (GHz): 3.87437, 0.99608, 0.87609
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1378.2442
Zero-point vibrational energy (Hartree): 0.171533
Internal energy at 0 K (Hartree): -440.245539
Internal energy at 298.15 K (Hartree): -440.236798
Enthalpy at 298.15 K (Hartree): -440.235854
Free energy at 298.15 K (Hartree): -440.279645
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1850.4518774651
Atomization energy at 298.15 K (kcal/mol): -1862.7416412301
Atomization enthalpy at 298.15 K (kcal/mol): -1874.003545253
Atomization free energy at 298.15 K (kcal/mol): -1715.349189765