Molecule SMILES: CC12NC1C1CC2(C)C1
Rotational constants A, B, C (GHz): 2.20057, 2.03338, 1.47868
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1019.49
Zero-point vibrational energy (Hartree): 0.195723
Internal energy at 0 K (Hartree): -367.173649
Internal energy at 298.15 K (Hartree): -367.16563
Enthalpy at 298.15 K (Hartree): -367.164686
Free energy at 298.15 K (Hartree): -367.205309
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -2078.349341067
Atomization energy at 298.15 K (kcal/mol): -2092.8705268361
Atomization enthalpy at 298.15 K (kcal/mol): -2105.318422869
Atomization free energy at 298.15 K (kcal/mol): -1928.852851925