Molecule SMILES: OC12CC1C1OC(=N)C21
Rotational constants A, B, C (GHz): 3.15105, 1.51053, 1.29642
Dipole moment mu (Debye): 1.8366
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 988.8906
Zero-point vibrational energy (Hartree): 0.124476
Internal energy at 0 K (Hartree): -437.831547
Internal energy at 298.15 K (Hartree): -437.824302
Enthalpy at 298.15 K (Hartree): -437.823358
Free energy at 298.15 K (Hartree): -437.863018
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1591.3534113651
Atomization energy at 298.15 K (kcal/mol): -1601.027717618
Atomization enthalpy at 298.15 K (kcal/mol): -1609.917637621
Atomization free energy at 298.15 K (kcal/mol): -1481.3391609941