Molecule SMILES: CC12CC3N1C3(CO)C2
Rotational constants A, B, C (GHz): 3.27101, 1.31394, 1.12708
Dipole moment mu (Debye): 2.1757
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1153.5493
Zero-point vibrational energy (Hartree): 0.171217
Internal energy at 0 K (Hartree): -403.099337
Internal energy at 298.15 K (Hartree): -403.090957
Enthalpy at 298.15 K (Hartree): -403.090012
Free energy at 298.15 K (Hartree): -403.132063
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1895.38465941
Atomization energy at 298.15 K (kcal/mol): -1907.9015814331
Atomization enthalpy at 298.15 K (kcal/mol): -1919.162857947
Atomization free energy at 298.15 K (kcal/mol): -1759.6720329621