Molecule SMILES: CC12C3C4C3C1(C)N24
Rotational constants A, B, C (GHz): 2.9065, 2.79457, 1.84835
Dipole moment mu (Debye): 1.7591
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 786.5039
Zero-point vibrational energy (Hartree): 0.141045
Internal energy at 0 K (Hartree): -326.61786
Internal energy at 298.15 K (Hartree): -326.610701
Enthalpy at 298.15 K (Hartree): -326.609757
Free energy at 298.15 K (Hartree): -326.648649
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1634.1200322421
Atomization energy at 298.15 K (kcal/mol): -1644.7374845221
Atomization enthalpy at 298.15 K (kcal/mol): -1654.221028039
Atomization free energy at 298.15 K (kcal/mol): -1519.94602471