Molecule SMILES: OC1CC11C2C3CC1N23
Rotational constants A, B, C (GHz): 3.49706, 1.372, 1.30767
Dipole moment mu (Debye): 2.0618
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1031.8073
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -401.858289
Internal energy at 298.15 K (Hartree): -401.850934
Enthalpy at 298.15 K (Hartree): -401.84999
Free energy at 298.15 K (Hartree): -401.889956
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1744.4674898921
Atomization energy at 298.15 K (kcal/mol): -1755.8505031521
Atomization enthalpy at 298.15 K (kcal/mol): -1765.926415165
Atomization free energy at 298.15 K (kcal/mol): -1621.4612931851