Molecule SMILES: C1C2OC3CN4C1C2C34
Rotational constants A, B, C (GHz): 2.69203, 2.42612, 1.9638
Dipole moment mu (Debye): 0.8268
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 800.8369
Zero-point vibrational energy (Hartree): 0.151719
Internal energy at 0 K (Hartree): -401.887698
Internal energy at 298.15 K (Hartree): -401.882052
Enthalpy at 298.15 K (Hartree): -401.881107
Free energy at 298.15 K (Hartree): -401.917291
Heat capacity at 298.15 K (cal/mol K): 25.128
Atomization energy at 0 K (kcal/mol): -1762.9219020731
Atomization energy at 298.15 K (kcal/mol): -1775.377328214
Atomization enthalpy at 298.15 K (kcal/mol): -1785.452612718
Atomization free energy at 298.15 K (kcal/mol): -1638.6142517