Molecule SMILES: CC1=CC(=O)C2NC2C1
Rotational constants A, B, C (GHz): 2.42819, 1.61797, 1.07329
Dipole moment mu (Debye): 4.1855
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1135.3184
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -401.96761
Internal energy at 298.15 K (Hartree): -401.959669
Enthalpy at 298.15 K (Hartree): -401.958725
Free energy at 298.15 K (Hartree): -402.000066
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1813.067401281
Atomization energy at 298.15 K (kcal/mol): -1824.0826942671
Atomization enthalpy at 298.15 K (kcal/mol): -1834.15860628
Atomization free energy at 298.15 K (kcal/mol): -1690.556309175