Molecule SMILES: CC1C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.63457, 2.4844, 1.67226
Dipole moment mu (Debye): 2.7803
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 834.0248
Zero-point vibrational energy (Hartree): 0.141434
Internal energy at 0 K (Hartree): -363.756047
Internal energy at 298.15 K (Hartree): -363.748594
Enthalpy at 298.15 K (Hartree): -363.747649
Free energy at 298.15 K (Hartree): -363.787247
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1584.157765662
Atomization energy at 298.15 K (kcal/mol): -1594.5901027871
Atomization enthalpy at 298.15 K (kcal/mol): -1604.073018795
Atomization free energy at 298.15 K (kcal/mol): -1469.985640657