Molecule SMILES: CC1=CC(=O)NC=CC1
Rotational constants A, B, C (GHz): 2.34018, 1.58167, 0.99924
Dipole moment mu (Debye): 3.6435
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1183.4038
Zero-point vibrational energy (Hartree): 0.149115
Internal energy at 0 K (Hartree): -402.000428
Internal energy at 298.15 K (Hartree): -401.992118
Enthalpy at 298.15 K (Hartree): -401.991174
Free energy at 298.15 K (Hartree): -402.033429
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1833.6609916431
Atomization energy at 298.15 K (kcal/mol): -1844.4447338081
Atomization enthalpy at 298.15 K (kcal/mol): -1854.520645821
Atomization free energy at 298.15 K (kcal/mol): -1711.4918919421