Molecule SMILES: CN1C2COCC1C2=O
Rotational constants A, B, C (GHz): 2.37689, 1.70114, 1.46888
Dipole moment mu (Debye): 2.4313
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 993.0161
Zero-point vibrational energy (Hartree): 0.148387
Internal energy at 0 K (Hartree): -439.062867
Internal energy at 298.15 K (Hartree): -439.055074
Enthalpy at 298.15 K (Hartree): -439.05413
Free energy at 298.15 K (Hartree): -439.094961
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1736.166173331
Atomization energy at 298.15 K (kcal/mol): -1747.27371014
Atomization enthalpy at 298.15 K (kcal/mol): -1757.349622153
Atomization free energy at 298.15 K (kcal/mol): -1613.171899295