Molecule SMILES: C1C2(CO1)COC=N2
Rotational constants A, B, C (GHz): 5.09948, 1.61541, 1.50787
Dipole moment mu (Debye): 2.0396
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 844.4262
Zero-point vibrational energy (Hartree): 0.120425
Internal energy at 0 K (Hartree): -399.785028
Internal energy at 298.15 K (Hartree): -399.778372
Enthalpy at 298.15 K (Hartree): -399.777428
Free energy at 298.15 K (Hartree): -399.816618
Heat capacity at 298.15 K (cal/mol K): 24.138
Atomization energy at 0 K (kcal/mol): -1466.0103711421
Atomization energy at 298.15 K (kcal/mol): -1475.1650999431
Atomization enthalpy at 298.15 K (kcal/mol): -1483.46265145
Atomization free energy at 298.15 K (kcal/mol): -1365.197912747