Molecule SMILES: OC12CC1C1NC1C2=O
Rotational constants A, B, C (GHz): 2.65721, 1.92216, 1.31325
Dipole moment mu (Debye): 3.3762
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 945.9387
Zero-point vibrational energy (Hartree): 0.124992
Internal energy at 0 K (Hartree): -437.857972
Internal energy at 298.15 K (Hartree): -437.850705
Enthalpy at 298.15 K (Hartree): -437.849761
Free energy at 298.15 K (Hartree): -437.889415
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1607.9353366901
Atomization energy at 298.15 K (kcal/mol): -1617.5958377451
Atomization enthalpy at 298.15 K (kcal/mol): -1626.485757748
Atomization free energy at 298.15 K (kcal/mol): -1497.9035160671