Molecule SMILES: CC1(C)NC11CN2CC12
Rotational constants A, B, C (GHz): 3.02431, 1.30282, 1.17562
Dipole moment mu (Debye): 2.4267
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1164.5128
Zero-point vibrational energy (Hartree): 0.181953
Internal energy at 0 K (Hartree): -383.202929
Internal energy at 298.15 K (Hartree): -383.194061
Enthalpy at 298.15 K (Hartree): -383.193117
Free energy at 298.15 K (Hartree): -383.236015
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1948.118633243
Atomization energy at 298.15 K (kcal/mol): -1961.217883618
Atomization enthalpy at 298.15 K (kcal/mol): -1973.072783646
Atomization free energy at 298.15 K (kcal/mol): -1805.8943459021