Molecule SMILES: O=CCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 5.14301, 0.93432, 0.85587
Dipole moment mu (Debye): 3.6767
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1317.7673
Zero-point vibrational energy (Hartree): 0.123719
Internal energy at 0 K (Hartree): -437.890398
Internal energy at 298.15 K (Hartree): -437.882526
Enthalpy at 298.15 K (Hartree): -437.881581
Free energy at 298.15 K (Hartree): -437.9242
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1628.282943524
Atomization energy at 298.15 K (kcal/mol): -1637.563801634
Atomization enthalpy at 298.15 K (kcal/mol): -1646.453094128
Atomization free energy at 298.15 K (kcal/mol): -1519.731416632