Molecule SMILES: CCOC(=O)CN1CC1
Rotational constants A, B, C (GHz): 4.96756, 0.75022, 0.71219
Dipole moment mu (Debye): 2.1097
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1659.621
Zero-point vibrational energy (Hartree): 0.169226
Internal energy at 0 K (Hartree): -440.28565
Internal energy at 298.15 K (Hartree): -440.275824
Enthalpy at 298.15 K (Hartree): -440.27488
Free energy at 298.15 K (Hartree): -440.321846
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1875.621890964
Atomization energy at 298.15 K (kcal/mol): -1887.230807464
Atomization enthalpy at 298.15 K (kcal/mol): -1898.492711487
Atomization free energy at 298.15 K (kcal/mol): -1741.830697074