Molecule SMILES: C1OC2C3OC22C1NC32
Rotational constants A, B, C (GHz): 2.43637, 1.75545, 1.5717
Dipole moment mu (Debye): 2.0079
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 927.4272
Zero-point vibrational energy (Hartree): 0.126076
Internal energy at 0 K (Hartree): -437.865297
Internal energy at 298.15 K (Hartree): -437.85807
Enthalpy at 298.15 K (Hartree): -437.857126
Free energy at 298.15 K (Hartree): -437.897178
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1612.5318401151
Atomization energy at 298.15 K (kcal/mol): -1622.21744153
Atomization enthalpy at 298.15 K (kcal/mol): -1631.107361533
Atomization free energy at 298.15 K (kcal/mol): -1502.774868434