Molecule SMILES: c1c(onn1)OCC=O
Rotational constants A, B, C (GHz): 7.68427, 0.7469, 0.68366
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1491.6068
Zero-point vibrational energy (Hartree): 0.085744
Internal energy at 0 K (Hartree): -489.848761
Internal energy at 298.15 K (Hartree): -489.84018
Enthalpy at 298.15 K (Hartree): -489.839236
Free energy at 298.15 K (Hartree): -489.884058
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1317.2179470981
Atomization energy at 298.15 K (kcal/mol): -1323.386988077
Atomization enthalpy at 298.15 K (kcal/mol): -1330.497920065
Atomization free energy at 298.15 K (kcal/mol): -1229.0968582281