Molecule SMILES: CC12C3C4CC1=CC4N23
Rotational constants A, B, C (GHz): 3.03914, 2.0095, 1.87639
Dipole moment mu (Debye): 2.0585
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1195
Electronic spatial extent r2 (Bohr^2): 849.1182
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -364.655087
Internal energy at 298.15 K (Hartree): -364.648433
Enthalpy at 298.15 K (Hartree): -364.647489
Free energy at 298.15 K (Hartree): -364.685483
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1753.632258837
Atomization energy at 298.15 K (kcal/mol): -1765.4557834151
Atomization enthalpy at 298.15 K (kcal/mol): -1775.531695428
Atomization free energy at 298.15 K (kcal/mol): -1630.084521863