Molecule SMILES: N=C1COCC(=O)O1
Rotational constants A, B, C (GHz): 3.44929, 2.07459, 1.34564
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 56.65
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 844.6142
Zero-point vibrational energy (Hartree): 0.096156
Internal energy at 0 K (Hartree): -435.768775
Internal energy at 298.15 K (Hartree): -435.762058
Enthalpy at 298.15 K (Hartree): -435.761114
Free energy at 298.15 K (Hartree): -435.800243
Heat capacity at 298.15 K (cal/mol K): 24.326
Atomization energy at 0 K (kcal/mol): -1319.4782345161
Atomization energy at 298.15 K (kcal/mol): -1326.816952271
Atomization enthalpy at 298.15 K (kcal/mol): -1333.928511768
Atomization free energy at 298.15 K (kcal/mol): -1231.704158123