Molecule SMILES: CCC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.41284, 1.33088, 1.2798
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1122.4228
Zero-point vibrational energy (Hartree): 0.196754
Internal energy at 0 K (Hartree): -367.168379
Internal energy at 298.15 K (Hartree): -367.160668
Enthalpy at 298.15 K (Hartree): -367.159723
Free energy at 298.15 K (Hartree): -367.200463
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -2075.042368637
Atomization energy at 298.15 K (kcal/mol): -2089.756827178
Atomization enthalpy at 298.15 K (kcal/mol): -2102.204095702
Atomization free energy at 298.15 K (kcal/mol): -1925.8119433111