Molecule SMILES: OCC12CC3CC(C1)N23
Rotational constants A, B, C (GHz): 3.68047, 1.34257, 1.21013
Dipole moment mu (Debye): 0.6545
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1088.8628
Zero-point vibrational energy (Hartree): 0.172542
Internal energy at 0 K (Hartree): -403.089971
Internal energy at 298.15 K (Hartree): -403.082151
Enthalpy at 298.15 K (Hartree): -403.081207
Free energy at 298.15 K (Hartree): -403.122296
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1889.5074101161
Atomization energy at 298.15 K (kcal/mol): -1902.3757371791
Atomization enthalpy at 298.15 K (kcal/mol): -1913.637641202
Atomization free energy at 298.15 K (kcal/mol): -1753.5431525591