Molecule SMILES: N=C1COCCC(=O)O1
Rotational constants A, B, C (GHz): 2.28893, 1.72423, 1.11216
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1063.4287
Zero-point vibrational energy (Hartree): 0.124858
Internal energy at 0 K (Hartree): -475.047882
Internal energy at 298.15 K (Hartree): -475.039952
Enthalpy at 298.15 K (Hartree): -475.039008
Free energy at 298.15 K (Hartree): -475.081119
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1590.4297181171
Atomization energy at 298.15 K (kcal/mol): -1599.6735531961
Atomization enthalpy at 298.15 K (kcal/mol): -1608.5634731991
Atomization free energy at 298.15 K (kcal/mol): -1481.2676249681