Molecule SMILES: CC1=CC(O)CNC1=O
Rotational constants A, B, C (GHz): 2.57612, 1.44543, 1.06411
Dipole moment mu (Debye): 2.1891
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1152.714
Zero-point vibrational energy (Hartree): 0.148674
Internal energy at 0 K (Hartree): -439.136108
Internal energy at 298.15 K (Hartree): -439.127383
Enthalpy at 298.15 K (Hartree): -439.126439
Free energy at 298.15 K (Hartree): -439.169437
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1782.1255600001
Atomization energy at 298.15 K (kcal/mol): -1792.648258421
Atomization enthalpy at 298.15 K (kcal/mol): -1802.7241704341
Atomization free energy at 298.15 K (kcal/mol): -1659.9062595791