Molecule SMILES: OC12C3CC3C1NC2=O
Rotational constants A, B, C (GHz): 2.51166, 1.79932, 1.50515
Dipole moment mu (Debye): 4.883
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 927.4258
Zero-point vibrational energy (Hartree): 0.124492
Internal energy at 0 K (Hartree): -437.851977
Internal energy at 298.15 K (Hartree): -437.844576
Enthalpy at 298.15 K (Hartree): -437.843632
Free energy at 298.15 K (Hartree): -437.883465
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1604.1734202351
Atomization energy at 298.15 K (kcal/mol): -1613.7498350841
Atomization enthalpy at 298.15 K (kcal/mol): -1622.639755087
Atomization free energy at 298.15 K (kcal/mol): -1494.1698375171