Molecule SMILES: CC12CN3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.62841, 2.03343, 1.49886
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 924.6794
Zero-point vibrational energy (Hartree): 0.148058
Internal energy at 0 K (Hartree): -401.88583
Internal energy at 298.15 K (Hartree): -401.878417
Enthalpy at 298.15 K (Hartree): -401.877472
Free energy at 298.15 K (Hartree): -401.917087
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1761.749715261
Atomization energy at 298.15 K (kcal/mol): -1773.0963329991
Atomization enthalpy at 298.15 K (kcal/mol): -1783.171617503
Atomization free energy at 298.15 K (kcal/mol): -1638.486239864