Molecule SMILES: CC12C3C4C(CC13O)N24
Rotational constants A, B, C (GHz): 2.56526, 2.08402, 1.52684
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 918.7888
Zero-point vibrational energy (Hartree): 0.148132
Internal energy at 0 K (Hartree): -401.89071
Internal energy at 298.15 K (Hartree): -401.88333
Enthalpy at 298.15 K (Hartree): -401.882386
Free energy at 298.15 K (Hartree): -401.921903
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1764.8119591811
Atomization energy at 298.15 K (kcal/mol): -1776.1792847161
Atomization enthalpy at 298.15 K (kcal/mol): -1786.255196729
Atomization free energy at 298.15 K (kcal/mol): -1641.5083232081