Molecule SMILES: C1NC11C2COC1OC2
Rotational constants A, B, C (GHz): 2.7258, 1.80668, 1.59685
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 919.5106
Zero-point vibrational energy (Hartree): 0.150683
Internal energy at 0 K (Hartree): -439.053134
Internal energy at 298.15 K (Hartree): -439.046282
Enthalpy at 298.15 K (Hartree): -439.045338
Free energy at 298.15 K (Hartree): -439.084184
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1730.058628234
Atomization energy at 298.15 K (kcal/mol): -1741.7566510121
Atomization enthalpy at 298.15 K (kcal/mol): -1751.832563025
Atomization free energy at 298.15 K (kcal/mol): -1606.409234802