Molecule SMILES: CC1=CC(=O)CC2CN12
Rotational constants A, B, C (GHz): 2.55632, 1.60728, 1.05372
Dipole moment mu (Debye): 3.803
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1132.2715
Zero-point vibrational energy (Hartree): 0.148181
Internal energy at 0 K (Hartree): -401.964185
Internal energy at 298.15 K (Hartree): -401.956006
Enthalpy at 298.15 K (Hartree): -401.955062
Free energy at 298.15 K (Hartree): -401.997857
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1810.9181829561
Atomization energy at 298.15 K (kcal/mol): -1821.7841288
Atomization enthalpy at 298.15 K (kcal/mol): -1831.860040813
Atomization free energy at 298.15 K (kcal/mol): -1689.170141794