Molecule SMILES: CC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 6.08907, 2.93488, 2.76246
Dipole moment mu (Debye): 1.8266
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 563.3954
Zero-point vibrational energy (Hartree): 0.113464
Internal energy at 0 K (Hartree): -287.318502
Internal energy at 298.15 K (Hartree): -287.312992
Enthalpy at 298.15 K (Hartree): -287.312048
Free energy at 298.15 K (Hartree): -287.347317
Heat capacity at 298.15 K (cal/mol K): 21.876
Atomization energy at 0 K (kcal/mol): -1350.4608638821
Atomization energy at 298.15 K (kcal/mol): -1359.4467927621
Atomization enthalpy at 298.15 K (kcal/mol): -1367.151975773
Atomization free energy at 298.15 K (kcal/mol): -1257.546233761