Molecule SMILES: C1CC1C2=CC(=O)NC2
Rotational constants A, B, C (GHz): 5.03559, 0.92971, 0.84101
Dipole moment mu (Debye): 4.999
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1364.4953
Zero-point vibrational energy (Hartree): 0.148942
Internal energy at 0 K (Hartree): -401.988153
Internal energy at 298.15 K (Hartree): -401.979796
Enthalpy at 298.15 K (Hartree): -401.978852
Free energy at 298.15 K (Hartree): -402.022308
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1825.958318668
Atomization energy at 298.15 K (kcal/mol): -1836.7125679101
Atomization enthalpy at 298.15 K (kcal/mol): -1846.788479923
Atomization free energy at 298.15 K (kcal/mol): -1704.513364353