Molecule SMILES: CC12CCN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.41896, 1.92142, 1.53791
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 946.4062
Zero-point vibrational energy (Hartree): 0.148594
Internal energy at 0 K (Hartree): -401.938426
Internal energy at 298.15 K (Hartree): -401.930889
Enthalpy at 298.15 K (Hartree): -401.929945
Free energy at 298.15 K (Hartree): -401.97016
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1794.754178625
Atomization energy at 298.15 K (kcal/mol): -1806.022985247
Atomization enthalpy at 298.15 K (kcal/mol): -1816.09889726
Atomization free energy at 298.15 K (kcal/mol): -1671.7900250211