Molecule SMILES: CC12CN3C(C13)C21CO1
Rotational constants A, B, C (GHz): 2.65452, 1.87476, 1.46031
Dipole moment mu (Debye): 1.4166
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 952.0404
Zero-point vibrational energy (Hartree): 0.147298
Internal energy at 0 K (Hartree): -401.854707
Internal energy at 298.15 K (Hartree): -401.847214
Enthalpy at 298.15 K (Hartree): -401.846269
Free energy at 298.15 K (Hartree): -401.886256
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1742.2197526541
Atomization energy at 298.15 K (kcal/mol): -1753.5161696721
Atomization enthalpy at 298.15 K (kcal/mol): -1763.591454176
Atomization free energy at 298.15 K (kcal/mol): -1619.139509885