Molecule SMILES: CC12CC3C(N13)C21CN1
Rotational constants A, B, C (GHz): 2.65502, 1.83906, 1.47345
Dipole moment mu (Debye): 2.5662
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 969.104
Zero-point vibrational energy (Hartree): 0.160198
Internal energy at 0 K (Hartree): -381.985492
Internal energy at 298.15 K (Hartree): -381.977908
Enthalpy at 298.15 K (Hartree): -381.976963
Free energy at 298.15 K (Hartree): -382.017061
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1812.0175787241
Atomization energy at 298.15 K (kcal/mol): -1824.1454451671
Atomization enthalpy at 298.15 K (kcal/mol): -1834.813725676
Atomization free energy at 298.15 K (kcal/mol): -1682.2123220021