Molecule SMILES: CC12CC3N1CC23C=O
Rotational constants A, B, C (GHz): 2.651, 1.45582, 1.38097
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1039.6273
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -401.863702
Internal energy at 298.15 K (Hartree): -401.855599
Enthalpy at 298.15 K (Hartree): -401.854655
Free energy at 298.15 K (Hartree): -401.896403
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1747.864196109
Atomization energy at 298.15 K (kcal/mol): -1758.777832637
Atomization enthalpy at 298.15 K (kcal/mol): -1768.85374465
Atomization free energy at 298.15 K (kcal/mol): -1625.5068437081