Molecule SMILES: CC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.88697, 2.53358, 2.10902
Dipole moment mu (Debye): 1.9188
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 719.2396
Zero-point vibrational energy (Hartree): 0.143636
Internal energy at 0 K (Hartree): -326.642737
Internal energy at 298.15 K (Hartree): -326.636721
Enthalpy at 298.15 K (Hartree): -326.635777
Free energy at 298.15 K (Hartree): -326.672337
Heat capacity at 298.15 K (cal/mol K): 25.149
Atomization energy at 0 K (kcal/mol): -1649.7305736351
Atomization energy at 298.15 K (kcal/mol): -1661.0652687021
Atomization enthalpy at 298.15 K (kcal/mol): -1670.548812219
Atomization free energy at 298.15 K (kcal/mol): -1534.8104579021