Molecule SMILES: CC12CN1C1C(C=O)C21
Rotational constants A, B, C (GHz): 3.00014, 1.36309, 1.2462
Dipole moment mu (Debye): 1.767
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1082.1829
Zero-point vibrational energy (Hartree): 0.145673
Internal energy at 0 K (Hartree): -401.86219
Internal energy at 298.15 K (Hartree): -401.8538
Enthalpy at 298.15 K (Hartree): -401.852856
Free energy at 298.15 K (Hartree): -401.895756
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1746.915402501
Atomization energy at 298.15 K (kcal/mol): -1757.648943946
Atomization enthalpy at 298.15 K (kcal/mol): -1767.724855959
Atomization free energy at 298.15 K (kcal/mol): -1625.100845385