Molecule SMILES: OC12CCC1CN1CC21
Rotational constants A, B, C (GHz): 2.42137, 1.76456, 1.52931
Dipole moment mu (Debye): 0.765
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 984.3885
Zero-point vibrational energy (Hartree): 0.1728
Internal energy at 0 K (Hartree): -403.114003
Internal energy at 298.15 K (Hartree): -403.106467
Enthalpy at 298.15 K (Hartree): -403.105522
Free energy at 298.15 K (Hartree): -403.145467
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1904.5877064041
Atomization energy at 298.15 K (kcal/mol): -1917.6342460231
Atomization enthalpy at 298.15 K (kcal/mol): -1928.895522537
Atomization free energy at 298.15 K (kcal/mol): -1768.083163598