Molecule SMILES: CCOC(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.50403, 0.92128, 0.82039
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1496.1286
Zero-point vibrational energy (Hartree): 0.169103
Internal energy at 0 K (Hartree): -440.30584
Internal energy at 298.15 K (Hartree): -440.295819
Enthalpy at 298.15 K (Hartree): -440.294874
Free energy at 298.15 K (Hartree): -440.341762
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1888.291297674
Atomization energy at 298.15 K (kcal/mol): -1899.777849919
Atomization enthalpy at 298.15 K (kcal/mol): -1911.039126433
Atomization free energy at 298.15 K (kcal/mol): -1754.3281663181