Molecule SMILES: CC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.43984, 2.30657, 1.98099
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 737.733
Zero-point vibrational energy (Hartree): 0.144114
Internal energy at 0 K (Hartree): -326.671383
Internal energy at 298.15 K (Hartree): -326.665328
Enthalpy at 298.15 K (Hartree): -326.664384
Free energy at 298.15 K (Hartree): -326.701036
Heat capacity at 298.15 K (cal/mol K): 25.271
Atomization energy at 0 K (kcal/mol): -1667.706196449
Atomization energy at 298.15 K (kcal/mol): -1679.016418665
Atomization enthalpy at 298.15 K (kcal/mol): -1688.499962182
Atomization free energy at 298.15 K (kcal/mol): -1552.819338693