Molecule SMILES: CC1=NC(C)(CO)CO1
Rotational constants A, B, C (GHz): 2.68842, 1.22313, 1.06558
Dipole moment mu (Debye): 2.1921
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1236.8208
Zero-point vibrational energy (Hartree): 0.170255
Internal energy at 0 K (Hartree): -440.315511
Internal energy at 298.15 K (Hartree): -440.306031
Enthalpy at 298.15 K (Hartree): -440.305087
Free energy at 298.15 K (Hartree): -440.349911
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1894.3599372131
Atomization energy at 298.15 K (kcal/mol): -1906.1859718271
Atomization enthalpy at 298.15 K (kcal/mol): -1917.44787585
Atomization free energy at 298.15 K (kcal/mol): -1759.4417371591