Molecule SMILES: C1C2N1CC21C2COC12
Rotational constants A, B, C (GHz): 4.00636, 1.31584, 1.22419
Dipole moment mu (Debye): 2.3654
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1056.696
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -401.84128
Internal energy at 298.15 K (Hartree): -401.834192
Enthalpy at 298.15 K (Hartree): -401.833248
Free energy at 298.15 K (Hartree): -401.872826
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1733.794189311
Atomization energy at 298.15 K (kcal/mol): -1745.344747474
Atomization enthalpy at 298.15 K (kcal/mol): -1755.420659487
Atomization free energy at 298.15 K (kcal/mol): -1610.712064015