Molecule SMILES: CC12NC1C1(C)CC2C1
Rotational constants A, B, C (GHz): 2.99495, 1.50929, 1.35776
Dipole moment mu (Debye): 1.5282
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1081.6326
Zero-point vibrational energy (Hartree): 0.195661
Internal energy at 0 K (Hartree): -367.174418
Internal energy at 298.15 K (Hartree): -367.166369
Enthalpy at 298.15 K (Hartree): -367.165425
Free energy at 298.15 K (Hartree): -367.206155
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -2078.831895488
Atomization energy at 298.15 K (kcal/mol): -2093.334255987
Atomization enthalpy at 298.15 K (kcal/mol): -2105.78215202
Atomization free energy at 298.15 K (kcal/mol): -1929.383724539