Molecule SMILES: CNc1c(ocn1)CO
Rotational constants A, B, C (GHz): 1.99378, 1.67623, 0.95185
Dipole moment mu (Debye): 1.3252
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1209.9882
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -455.161378
Internal energy at 298.15 K (Hartree): -455.152466
Enthalpy at 298.15 K (Hartree): -455.151521
Free energy at 298.15 K (Hartree): -455.195643
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1649.3785410861
Atomization energy at 298.15 K (kcal/mol): -1658.894715071
Atomization enthalpy at 298.15 K (kcal/mol): -1668.37700357
Atomization free energy at 298.15 K (kcal/mol): -1534.123963056