Molecule SMILES: COC(=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.84032, 1.07345, 0.86349
Dipole moment mu (Debye): 1.7716
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1311.8712
Zero-point vibrational energy (Hartree): 0.122521
Internal energy at 0 K (Hartree): -475.037721
Internal energy at 298.15 K (Hartree): -475.028433
Enthalpy at 298.15 K (Hartree): -475.027489
Free energy at 298.15 K (Hartree): -475.073151
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1584.0535991681
Atomization energy at 298.15 K (kcal/mol): -1592.445277025
Atomization enthalpy at 298.15 K (kcal/mol): -1601.335197028
Atomization free energy at 298.15 K (kcal/mol): -1476.267633256