Molecule SMILES: COCC(=O)N1CC1C
Rotational constants A, B, C (GHz): 2.518, 1.13452, 1.10124
Dipole moment mu (Debye): 2.1702
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1266.5387
Zero-point vibrational energy (Hartree): 0.168953
Internal energy at 0 K (Hartree): -440.270651
Internal energy at 298.15 K (Hartree): -440.260548
Enthalpy at 298.15 K (Hartree): -440.259604
Free energy at 298.15 K (Hartree): -440.306518
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1866.209883473
Atomization energy at 298.15 K (kcal/mol): -1877.64497998
Atomization enthalpy at 298.15 K (kcal/mol): -1888.906884003
Atomization free energy at 298.15 K (kcal/mol): -1732.212239122