Molecule SMILES: OC12CCN3C1CC23
Rotational constants A, B, C (GHz): 3.19169, 2.81924, 1.84575
Dipole moment mu (Debye): 2.0371
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 749.4163
Zero-point vibrational energy (Hartree): 0.144173
Internal energy at 0 K (Hartree): -363.801905
Internal energy at 298.15 K (Hartree): -363.795616
Enthalpy at 298.15 K (Hartree): -363.794672
Free energy at 298.15 K (Hartree): -363.831803
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1612.934073384
Atomization energy at 298.15 K (kcal/mol): -1624.096830985
Atomization enthalpy at 298.15 K (kcal/mol): -1633.580374502
Atomization free energy at 298.15 K (kcal/mol): -1497.944931661