Molecule SMILES: OC12CC1CC2N1CC1
Rotational constants A, B, C (GHz): 2.68571, 1.42363, 1.21574
Dipole moment mu (Debye): 1.7123
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1114.0179
Zero-point vibrational energy (Hartree): 0.170713
Internal energy at 0 K (Hartree): -403.074408
Internal energy at 298.15 K (Hartree): -403.065886
Enthalpy at 298.15 K (Hartree): -403.064942
Free energy at 298.15 K (Hartree): -403.107598
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1879.7414875491
Atomization energy at 298.15 K (kcal/mol): -1892.169303294
Atomization enthalpy at 298.15 K (kcal/mol): -1903.431207317
Atomization free energy at 298.15 K (kcal/mol): -1744.320025277