Molecule SMILES: OC12CC3CC1N1C3C21
Rotational constants A, B, C (GHz): 2.83243, 2.05495, 1.8259
Dipole moment mu (Debye): 2.6702
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 842.8597
Zero-point vibrational energy (Hartree): 0.150813
Internal energy at 0 K (Hartree): -401.913644
Internal energy at 298.15 K (Hartree): -401.907402
Enthalpy at 298.15 K (Hartree): -401.906458
Free energy at 298.15 K (Hartree): -401.943728
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1779.203250587
Atomization energy at 298.15 K (kcal/mol): -1791.2846813641
Atomization enthalpy at 298.15 K (kcal/mol): -1801.360593377
Atomization free energy at 298.15 K (kcal/mol): -1655.2037071331