Molecule SMILES: C1C23OCOC12C1NC31
Rotational constants A, B, C (GHz): 3.54639, 1.70427, 1.67518
Dipole moment mu (Debye): 2.1172
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 858.8235
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -437.759938
Internal energy at 298.15 K (Hartree): -437.753427
Enthalpy at 298.15 K (Hartree): -437.752483
Free energy at 298.15 K (Hartree): -437.790459
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1546.4181193841
Atomization energy at 298.15 K (kcal/mol): -1556.553017243
Atomization enthalpy at 298.15 K (kcal/mol): -1565.442937246
Atomization free energy at 298.15 K (kcal/mol): -1435.807735463