Molecule SMILES: CC12CN3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.66142, 1.6296, 1.17459
Dipole moment mu (Debye): 3.2244
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1065.1952
Zero-point vibrational energy (Hartree): 0.147293
Internal energy at 0 K (Hartree): -401.88531
Internal energy at 298.15 K (Hartree): -401.877371
Enthalpy at 298.15 K (Hartree): -401.876427
Free energy at 298.15 K (Hartree): -401.917655
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1761.423410581
Atomization energy at 298.15 K (kcal/mol): -1772.439958585
Atomization enthalpy at 298.15 K (kcal/mol): -1782.515870598
Atomization free energy at 298.15 K (kcal/mol): -1638.8426649761