Molecule SMILES: O=CC1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.28106, 1.04315, 0.88878
Dipole moment mu (Debye): 2.6387
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1237.2299
Zero-point vibrational energy (Hartree): 0.124468
Internal energy at 0 K (Hartree): -475.049328
Internal energy at 298.15 K (Hartree): -475.041066
Enthalpy at 298.15 K (Hartree): -475.040122
Free energy at 298.15 K (Hartree): -475.083016
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1591.3370961311
Atomization energy at 298.15 K (kcal/mol): -1600.372598222
Atomization enthalpy at 298.15 K (kcal/mol): -1609.262518225
Atomization free energy at 298.15 K (kcal/mol): -1482.458009541