Molecule SMILES: CCC1=NC(CO)CO1
Rotational constants A, B, C (GHz): 3.04956, 0.991, 0.84743
Dipole moment mu (Debye): 2.4021
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1433.4946
Zero-point vibrational energy (Hartree): 0.1714
Internal energy at 0 K (Hartree): -440.310171
Internal energy at 298.15 K (Hartree): -440.300771
Enthalpy at 298.15 K (Hartree): -440.299826
Free energy at 298.15 K (Hartree): -440.345488
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1891.0090391531
Atomization energy at 298.15 K (kcal/mol): -1902.8852744871
Atomization enthalpy at 298.15 K (kcal/mol): -1914.146551001
Atomization free energy at 298.15 K (kcal/mol): -1756.666264852