Molecule SMILES: CC12CN1C1C(CO)C21
Rotational constants A, B, C (GHz): 3.64275, 1.02732, 1.01377
Dipole moment mu (Debye): 1.8335
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1283.9834
Zero-point vibrational energy (Hartree): 0.169993
Internal energy at 0 K (Hartree): -403.045801
Internal energy at 298.15 K (Hartree): -403.037022
Enthalpy at 298.15 K (Hartree): -403.036078
Free energy at 298.15 K (Hartree): -403.079198
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1861.790337586
Atomization energy at 298.15 K (kcal/mol): -1874.056883518
Atomization enthalpy at 298.15 K (kcal/mol): -1885.318787541
Atomization free energy at 298.15 K (kcal/mol): -1726.4987696771