Molecule SMILES: OC12CCC1N1CCC21
Rotational constants A, B, C (GHz): 2.69819, 1.67902, 1.44856
Dipole moment mu (Debye): 2.5323
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 999.5205
Zero-point vibrational energy (Hartree): 0.17194
Internal energy at 0 K (Hartree): -403.076339
Internal energy at 298.15 K (Hartree): -403.068587
Enthalpy at 298.15 K (Hartree): -403.067642
Free energy at 298.15 K (Hartree): -403.108366
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1880.9532074281
Atomization energy at 298.15 K (kcal/mol): -1893.864205103
Atomization enthalpy at 298.15 K (kcal/mol): -1905.125481617
Atomization free energy at 298.15 K (kcal/mol): -1744.801952189