Molecule SMILES: OCC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 3.50468, 1.25131, 1.01407
Dipole moment mu (Debye): 3.8957
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1178.8554
Zero-point vibrational energy (Hartree): 0.14898
Internal energy at 0 K (Hartree): -439.083339
Internal energy at 298.15 K (Hartree): -439.075317
Enthalpy at 298.15 K (Hartree): -439.074373
Free energy at 298.15 K (Hartree): -439.116116
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1749.0125375791
Atomization energy at 298.15 K (kcal/mol): -1759.9763748271
Atomization enthalpy at 298.15 K (kcal/mol): -1770.05228684
Atomization free energy at 298.15 K (kcal/mol): -1626.44685219