Molecule SMILES: C1CC=CC(=O)NC1
Rotational constants A, B, C (GHz): 3.39825, 1.89209, 1.29391
Dipole moment mu (Debye): 4.4033
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 936.1724
Zero-point vibrational energy (Hartree): 0.145096
Internal energy at 0 K (Hartree): -363.907963
Internal energy at 298.15 K (Hartree): -363.900712
Enthalpy at 298.15 K (Hartree): -363.899768
Free energy at 298.15 K (Hartree): -363.939689
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1679.486422906
Atomization energy at 298.15 K (kcal/mol): -1690.045516849
Atomization enthalpy at 298.15 K (kcal/mol): -1699.529060366
Atomization free energy at 298.15 K (kcal/mol): -1565.644367635