Molecule SMILES: OC1C2C(C3CN23)C1=O
Rotational constants A, B, C (GHz): 2.94551, 1.59561, 1.27586
Dipole moment mu (Debye): 0.7387
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 985.5938
Zero-point vibrational energy (Hartree): 0.123964
Internal energy at 0 K (Hartree): -437.809007
Internal energy at 298.15 K (Hartree): -437.801497
Enthalpy at 298.15 K (Hartree): -437.800553
Free energy at 298.15 K (Hartree): -437.841107
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1577.2093585051
Atomization energy at 298.15 K (kcal/mol): -1586.7173748731
Atomization enthalpy at 298.15 K (kcal/mol): -1595.607294876
Atomization free energy at 298.15 K (kcal/mol): -1467.5898112951