Molecule SMILES: OCC(O)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.28012, 0.93669, 0.90364
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1274.0271
Zero-point vibrational energy (Hartree): 0.111648
Internal energy at 0 K (Hartree): -491.046095
Internal energy at 298.15 K (Hartree): -491.037721
Enthalpy at 298.15 K (Hartree): -491.036777
Free energy at 298.15 K (Hartree): -491.079987
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1440.70418819
Atomization energy at 298.15 K (kcal/mol): -1448.78022902
Atomization enthalpy at 298.15 K (kcal/mol): -1457.077153018
Atomization free energy at 298.15 K (kcal/mol): -1338.3304874031