Molecule SMILES: C1C2N1C13CC21CC=C3
Rotational constants A, B, C (GHz): 3.65858, 1.66884, 1.58519
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 912.8412
Zero-point vibrational energy (Hartree): 0.149568
Internal energy at 0 K (Hartree): -364.716845
Internal energy at 298.15 K (Hartree): -364.710308
Enthalpy at 298.15 K (Hartree): -364.709364
Free energy at 298.15 K (Hartree): -364.747167
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1792.385959659
Atomization energy at 298.15 K (kcal/mol): -1804.28290279
Atomization enthalpy at 298.15 K (kcal/mol): -1814.358814803
Atomization free energy at 298.15 K (kcal/mol): -1668.791787019