Molecule SMILES: CC12C3C4C3C1(O)CN24
Rotational constants A, B, C (GHz): 2.31072, 2.1255, 1.7653
Dipole moment mu (Debye): 2.2017
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 891.5502
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -401.857335
Internal energy at 298.15 K (Hartree): -401.849969
Enthalpy at 298.15 K (Hartree): -401.849024
Free energy at 298.15 K (Hartree): -401.888514
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1743.868846306
Atomization energy at 298.15 K (kcal/mol): -1755.2449569671
Atomization enthalpy at 298.15 K (kcal/mol): -1765.320241471
Atomization free energy at 298.15 K (kcal/mol): -1620.5564252071