Molecule SMILES: CC1=NC(CO1)C1CO1
Rotational constants A, B, C (GHz): 4.38489, 0.97416, 0.84556
Dipole moment mu (Debye): 1.1106
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1362.274
Zero-point vibrational energy (Hartree): 0.147539
Internal energy at 0 K (Hartree): -439.084648
Internal energy at 298.15 K (Hartree): -439.076013
Enthalpy at 298.15 K (Hartree): -439.075069
Free energy at 298.15 K (Hartree): -439.11917
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1749.8339468601
Atomization energy at 298.15 K (kcal/mol): -1760.413121091
Atomization enthalpy at 298.15 K (kcal/mol): -1770.489033104
Atomization free energy at 298.15 K (kcal/mol): -1628.363264676