Molecule SMILES: CC(=O)C1COC(=O)N1
Rotational constants A, B, C (GHz): 3.2672, 1.22135, 1.01417
Dipole moment mu (Debye): 6.0587
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1165.5183
Zero-point vibrational energy (Hartree): 0.124182
Internal energy at 0 K (Hartree): -475.090375
Internal energy at 298.15 K (Hartree): -475.081864
Enthalpy at 298.15 K (Hartree): -475.08092
Free energy at 298.15 K (Hartree): -475.124627
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1617.0944580541
Atomization energy at 298.15 K (kcal/mol): -1625.973710404
Atomization enthalpy at 298.15 K (kcal/mol): -1634.863630407
Atomization free energy at 298.15 K (kcal/mol): -1508.56928654