Molecule SMILES: CC12C3CC=C1C1C3N21
Rotational constants A, B, C (GHz): 2.54098, 2.27355, 1.80343
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 860.1076
Zero-point vibrational energy (Hartree): 0.148101
Internal energy at 0 K (Hartree): -364.685258
Internal energy at 298.15 K (Hartree): -364.678404
Enthalpy at 298.15 K (Hartree): -364.67746
Free energy at 298.15 K (Hartree): -364.715921
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1772.564832876
Atomization energy at 298.15 K (kcal/mol): -1784.2628556541
Atomization enthalpy at 298.15 K (kcal/mol): -1794.338767667
Atomization free energy at 298.15 K (kcal/mol): -1649.1846408051