Molecule SMILES: OCC1=CNCC1=NO
Rotational constants A, B, C (GHz): 2.58743, 1.22375, 0.84079
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1309.4287
Zero-point vibrational energy (Hartree): 0.135732
Internal energy at 0 K (Hartree): -455.107008
Internal energy at 298.15 K (Hartree): -455.097941
Enthalpy at 298.15 K (Hartree): -455.096997
Free energy at 298.15 K (Hartree): -455.141102
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1615.2608767561
Atomization energy at 298.15 K (kcal/mol): -1624.679786846
Atomization enthalpy at 298.15 K (kcal/mol): -1634.162702854
Atomization free energy at 298.15 K (kcal/mol): -1499.898994687