Molecule SMILES: CC(COC=O)N1CC1
Rotational constants A, B, C (GHz): 2.41893, 1.08667, 0.91289
Dipole moment mu (Debye): 5.0543
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1362.0805
Zero-point vibrational energy (Hartree): 0.169104
Internal energy at 0 K (Hartree): -440.27505
Internal energy at 298.15 K (Hartree): -440.265386
Enthalpy at 298.15 K (Hartree): -440.264442
Free energy at 298.15 K (Hartree): -440.31037
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1868.9702955641
Atomization energy at 298.15 K (kcal/mol): -1880.680868522
Atomization enthalpy at 298.15 K (kcal/mol): -1891.942772545
Atomization free energy at 298.15 K (kcal/mol): -1734.62940379