Molecule SMILES: CC12C3C4C3C1C1C4N21
Rotational constants A, B, C (GHz): 2.93414, 2.27228, 1.84926
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 828.1737
Zero-point vibrational energy (Hartree): 0.149962
Internal energy at 0 K (Hartree): -364.747323
Internal energy at 298.15 K (Hartree): -364.741166
Enthalpy at 298.15 K (Hartree): -364.740222
Free energy at 298.15 K (Hartree): -364.777328
Heat capacity at 298.15 K (cal/mol K): 26.824
Atomization energy at 0 K (kcal/mol): -1811.5111789611
Atomization energy at 298.15 K (kcal/mol): -1823.6465755121
Atomization enthalpy at 298.15 K (kcal/mol): -1833.722487525
Atomization free energy at 298.15 K (kcal/mol): -1687.7180859681