Molecule SMILES: C1C2C1N1CC3OC2C13
Rotational constants A, B, C (GHz): 2.97728, 2.14944, 1.78938
Dipole moment mu (Debye): 0.6666
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 833.5307
Zero-point vibrational energy (Hartree): 0.151178
Internal energy at 0 K (Hartree): -401.883236
Internal energy at 298.15 K (Hartree): -401.877329
Enthalpy at 298.15 K (Hartree): -401.876384
Free energy at 298.15 K (Hartree): -401.913105
Heat capacity at 298.15 K (cal/mol K): 25.909
Atomization energy at 0 K (kcal/mol): -1760.121956915
Atomization energy at 298.15 K (kcal/mol): -1772.413603207
Atomization enthalpy at 298.15 K (kcal/mol): -1782.488887711
Atomization free energy at 298.15 K (kcal/mol): -1635.987499026