Molecule SMILES: C1CN1C(=O)COC=O
Rotational constants A, B, C (GHz): 5.25501, 0.80632, 0.73757
Dipole moment mu (Debye): 6.0437
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1484.319
Zero-point vibrational energy (Hartree): 0.122547
Internal energy at 0 K (Hartree): -475.031366
Internal energy at 298.15 K (Hartree): -475.022387
Enthalpy at 298.15 K (Hartree): -475.021443
Free energy at 298.15 K (Hartree): -475.066538
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1580.0657794731
Atomization energy at 298.15 K (kcal/mol): -1588.651357611
Atomization enthalpy at 298.15 K (kcal/mol): -1597.541277614
Atomization free energy at 298.15 K (kcal/mol): -1472.117916239