Molecule SMILES: CC(C)n1cnc(n1)N
Rotational constants A, B, C (GHz): 3.91101, 1.06972, 0.90758
Dipole moment mu (Debye): 2.4147
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1322.6536
Zero-point vibrational energy (Hartree): 0.161036
Internal energy at 0 K (Hartree): -415.427513
Internal energy at 298.15 K (Hartree): -415.418535
Enthalpy at 298.15 K (Hartree): -415.417591
Free energy at 298.15 K (Hartree): -415.461412
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1791.838771811
Atomization energy at 298.15 K (kcal/mol): -1803.0906356901
Atomization enthalpy at 298.15 K (kcal/mol): -1813.759543708
Atomization free energy at 298.15 K (kcal/mol): -1662.879397221