Molecule SMILES: CC12C3N1C1CC=C3C21
Rotational constants A, B, C (GHz): 4.24495, 1.61364, 1.47412
Dipole moment mu (Debye): 0.8832
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 938.8296
Zero-point vibrational energy (Hartree): 0.147811
Internal energy at 0 K (Hartree): -364.677975
Internal energy at 298.15 K (Hartree): -364.671004
Enthalpy at 298.15 K (Hartree): -364.67006
Free energy at 298.15 K (Hartree): -364.708718
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1767.994684829
Atomization energy at 298.15 K (kcal/mol): -1779.619289054
Atomization enthalpy at 298.15 K (kcal/mol): -1789.695201067
Atomization free energy at 298.15 K (kcal/mol): -1644.664693478