Molecule SMILES: OCC12CC3C(CC1)N23
Rotational constants A, B, C (GHz): 3.19114, 1.45982, 1.25805
Dipole moment mu (Debye): 0.6065
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1062.0486
Zero-point vibrational energy (Hartree): 0.173092
Internal energy at 0 K (Hartree): -403.116634
Internal energy at 298.15 K (Hartree): -403.108825
Enthalpy at 298.15 K (Hartree): -403.107881
Free energy at 298.15 K (Hartree): -403.148801
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1906.238682583
Atomization energy at 298.15 K (kcal/mol): -1919.1139122451
Atomization enthalpy at 298.15 K (kcal/mol): -1930.375816268
Atomization free energy at 298.15 K (kcal/mol): -1770.175278604