Molecule SMILES: CC1=CC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.40535, 1.66097, 1.09224
Dipole moment mu (Debye): 3.7279
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1118.3929
Zero-point vibrational energy (Hartree): 0.148258
Internal energy at 0 K (Hartree): -401.959119
Internal energy at 298.15 K (Hartree): -401.951106
Enthalpy at 298.15 K (Hartree): -401.950162
Free energy at 298.15 K (Hartree): -401.991704
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1807.7392223621
Atomization energy at 298.15 K (kcal/mol): -1818.7093347
Atomization enthalpy at 298.15 K (kcal/mol): -1828.785246713
Atomization free energy at 298.15 K (kcal/mol): -1685.3090789171