Molecule SMILES: O=C1CC23CC4N2CC134
Rotational constants A, B, C (GHz): 3.28579, 1.6834, 1.5396
Dipole moment mu (Debye): 0.9749
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 898.1096
Zero-point vibrational energy (Hartree): 0.123898
Internal energy at 0 K (Hartree): -400.587137
Internal energy at 298.15 K (Hartree): -400.58041
Enthalpy at 298.15 K (Hartree): -400.579466
Free energy at 298.15 K (Hartree): -400.618217
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1574.6597894381
Atomization energy at 298.15 K (kcal/mol): -1584.6597728621
Atomization enthalpy at 298.15 K (kcal/mol): -1593.549692865
Atomization free energy at 298.15 K (kcal/mol): -1464.6562067201