Molecule SMILES: COCC(N)C(=O)OC
Rotational constants A, B, C (GHz): 1.95697, 1.18732, 0.86252
Dipole moment mu (Debye): 1.0229
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1436.7605
Zero-point vibrational energy (Hartree): 0.16874
Internal energy at 0 K (Hartree): -477.432022
Internal energy at 298.15 K (Hartree): -477.420991
Enthalpy at 298.15 K (Hartree): -477.420047
Free energy at 298.15 K (Hartree): -477.469476
Heat capacity at 298.15 K (cal/mol K): 37.174
Atomization energy at 0 K (kcal/mol): -1830.7957855491
Atomization energy at 298.15 K (kcal/mol): -1841.647926195
Atomization enthalpy at 298.15 K (kcal/mol): -1852.909830218
Atomization free energy at 298.15 K (kcal/mol): -1697.537974309