Molecule SMILES: C1NC2C3OC12C1OC31
Rotational constants A, B, C (GHz): 3.62757, 1.74989, 1.63911
Dipole moment mu (Debye): 1.2164
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 853.5966
Zero-point vibrational energy (Hartree): 0.126011
Internal energy at 0 K (Hartree): -437.751759
Internal energy at 298.15 K (Hartree): -437.745779
Enthalpy at 298.15 K (Hartree): -437.744835
Free energy at 298.15 K (Hartree): -437.781713
Heat capacity at 298.15 K (cal/mol K): 25.768
Atomization energy at 0 K (kcal/mol): -1541.285723273
Atomization energy at 298.15 K (kcal/mol): -1551.753828411
Atomization enthalpy at 298.15 K (kcal/mol): -1560.6437484141
Atomization free energy at 298.15 K (kcal/mol): -1430.319541749