Molecule SMILES: CC12C3C4CC1N4C23C
Rotational constants A, B, C (GHz): 2.5869, 1.95275, 1.44859
Dipole moment mu (Debye): 1.7881
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 992.5354
Zero-point vibrational energy (Hartree): 0.171488
Internal energy at 0 K (Hartree): -365.938449
Internal energy at 298.15 K (Hartree): -365.930678
Enthalpy at 298.15 K (Hartree): -365.929734
Free energy at 298.15 K (Hartree): -365.970148
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1931.1018441811
Atomization energy at 298.15 K (kcal/mol): -1944.0015466941
Atomization enthalpy at 298.15 K (kcal/mol): -1955.263450717
Atomization free energy at 298.15 K (kcal/mol): -1795.0007896621