Molecule SMILES: COCC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.53777, 1.47239, 1.27341
Dipole moment mu (Debye): 2.0328
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1015.3112
Zero-point vibrational energy (Hartree): 0.141118
Internal energy at 0 K (Hartree): -400.976707
Internal energy at 298.15 K (Hartree): -400.968066
Enthalpy at 298.15 K (Hartree): -400.967122
Free energy at 298.15 K (Hartree): -401.010664
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1585.948048839
Atomization energy at 298.15 K (kcal/mol): -1595.6342777631
Atomization enthalpy at 298.15 K (kcal/mol): -1605.11782128
Atomization free energy at 298.15 K (kcal/mol): -1473.2499424751