Molecule SMILES: CC12CC3C4CN4C1C23
Rotational constants A, B, C (GHz): 3.27473, 1.62392, 1.49827
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 980.714
Zero-point vibrational energy (Hartree): 0.173418
Internal energy at 0 K (Hartree): -365.951565
Internal energy at 298.15 K (Hartree): -365.94456
Enthalpy at 298.15 K (Hartree): -365.943616
Free energy at 298.15 K (Hartree): -365.982458
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1939.3322522251
Atomization energy at 298.15 K (kcal/mol): -1952.7126266321
Atomization enthalpy at 298.15 K (kcal/mol): -1963.974530655
Atomization free energy at 298.15 K (kcal/mol): -1802.7254254521