Molecule SMILES: CC12CC1C1CN1C2=O
Rotational constants A, B, C (GHz): 2.60189, 1.87594, 1.33696
Dipole moment mu (Debye): 3.9389
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 989.8219
Zero-point vibrational energy (Hartree): 0.148476
Internal energy at 0 K (Hartree): -401.9413
Internal energy at 298.15 K (Hartree): -401.933634
Enthalpy at 298.15 K (Hartree): -401.93269
Free energy at 298.15 K (Hartree): -401.973121
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1796.5576394911
Atomization energy at 298.15 K (kcal/mol): -1807.7454974521
Atomization enthalpy at 298.15 K (kcal/mol): -1817.821409465
Atomization free energy at 298.15 K (kcal/mol): -1673.6480791701