Molecule SMILES: CC12NC1CC2(C)C
Rotational constants A, B, C (GHz): 2.65641, 2.05445, 1.75396
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 914.8985
Zero-point vibrational energy (Hartree): 0.187941
Internal energy at 0 K (Hartree): -329.098161
Internal energy at 298.15 K (Hartree): -329.089645
Enthalpy at 298.15 K (Hartree): -329.088701
Free energy at 298.15 K (Hartree): -329.130067
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1934.827992623
Atomization energy at 298.15 K (kcal/mol): -1948.1481261661
Atomization enthalpy at 298.15 K (kcal/mol): -1960.003653703
Atomization free energy at 298.15 K (kcal/mol): -1794.6129891