Molecule SMILES: COCC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.57605, 0.96003, 0.90078
Dipole moment mu (Debye): 3.2481
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1298.1206
Zero-point vibrational energy (Hartree): 0.140702
Internal energy at 0 K (Hartree): -400.969862
Internal energy at 298.15 K (Hartree): -400.961153
Enthalpy at 298.15 K (Hartree): -400.960208
Free energy at 298.15 K (Hartree): -401.003996
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1581.652749734
Atomization energy at 298.15 K (kcal/mol): -1591.296308046
Atomization enthalpy at 298.15 K (kcal/mol): -1600.779224054
Atomization free energy at 298.15 K (kcal/mol): -1469.065712463