Molecule SMILES: C1CC1N1CC2OCC12
Rotational constants A, B, C (GHz): 4.13927, 1.08842, 0.96548
Dipole moment mu (Debye): 2.0116
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1266.6057
Zero-point vibrational energy (Hartree): 0.171474
Internal energy at 0 K (Hartree): -403.07481
Internal energy at 298.15 K (Hartree): -403.066853
Enthalpy at 298.15 K (Hartree): -403.065908
Free energy at 298.15 K (Hartree): -403.107826
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1879.9937461671
Atomization energy at 298.15 K (kcal/mol): -1892.776104497
Atomization enthalpy at 298.15 K (kcal/mol): -1904.037381011
Atomization free energy at 298.15 K (kcal/mol): -1744.463097329