Molecule SMILES: COC1C2OC2C1=NO
Rotational constants A, B, C (GHz): 2.15812, 1.67925, 1.03568
Dipole moment mu (Debye): 2.5783
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1126.0818
Zero-point vibrational energy (Hartree): 0.12172
Internal energy at 0 K (Hartree): -474.908553
Internal energy at 298.15 K (Hartree): -474.899914
Enthalpy at 298.15 K (Hartree): -474.898969
Free energy at 298.15 K (Hartree): -474.942211
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1502.9995166561
Atomization energy at 298.15 K (kcal/mol): -1511.798447854
Atomization enthalpy at 298.15 K (kcal/mol): -1520.687740348
Atomization free energy at 298.15 K (kcal/mol): -1394.101604796