Molecule SMILES: OC1CC23CC4N2CC134
Rotational constants A, B, C (GHz): 3.09252, 1.75533, 1.55874
Dipole moment mu (Debye): 2.6437
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 917.0118
Zero-point vibrational energy (Hartree): 0.147476
Internal energy at 0 K (Hartree): -401.763853
Internal energy at 298.15 K (Hartree): -401.756732
Enthalpy at 298.15 K (Hartree): -401.755788
Free energy at 298.15 K (Hartree): -401.794824
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1685.2080499681
Atomization energy at 298.15 K (kcal/mol): -1696.7379003341
Atomization enthalpy at 298.15 K (kcal/mol): -1706.813812347
Atomization free energy at 298.15 K (kcal/mol): -1561.765106997