Molecule SMILES: CC12CC1N1C3CC1C23
Rotational constants A, B, C (GHz): 3.60587, 1.61424, 1.41483
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0995
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 991.443
Zero-point vibrational energy (Hartree): 0.172892
Internal energy at 0 K (Hartree): -365.929543
Internal energy at 298.15 K (Hartree): -365.922574
Enthalpy at 298.15 K (Hartree): -365.92163
Free energy at 298.15 K (Hartree): -365.960375
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1925.513249027
Atomization energy at 298.15 K (kcal/mol): -1938.916213758
Atomization enthalpy at 298.15 K (kcal/mol): -1950.178117781
Atomization free energy at 298.15 K (kcal/mol): -1788.8681442051