Molecule SMILES: CC12C3CC1(C)CN23
Rotational constants A, B, C (GHz): 2.85013, 2.30365, 1.90939
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 835.8198
Zero-point vibrational energy (Hartree): 0.165596
Internal energy at 0 K (Hartree): -327.874947
Internal energy at 298.15 K (Hartree): -327.867423
Enthalpy at 298.15 K (Hartree): -327.866479
Free energy at 298.15 K (Hartree): -327.906089
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1795.1018186111
Atomization energy at 298.15 K (kcal/mol): -1807.267335594
Atomization enthalpy at 298.15 K (kcal/mol): -1817.936871121
Atomization free energy at 298.15 K (kcal/mol): -1667.7783599841