Molecule SMILES: C1C2OC3C4CC2N1C34
Rotational constants A, B, C (GHz): 2.8216, 2.23527, 2.07281
Dipole moment mu (Debye): 0.4302
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 798.0153
Zero-point vibrational energy (Hartree): 0.152414
Internal energy at 0 K (Hartree): -401.910573
Internal energy at 298.15 K (Hartree): -401.904927
Enthalpy at 298.15 K (Hartree): -401.903983
Free energy at 298.15 K (Hartree): -401.940146
Heat capacity at 298.15 K (cal/mol K): 25.151
Atomization energy at 0 K (kcal/mol): -1777.2761704481
Atomization energy at 298.15 K (kcal/mol): -1789.731596589
Atomization enthalpy at 298.15 K (kcal/mol): -1799.807508602
Atomization free energy at 298.15 K (kcal/mol): -1652.9559698951