Molecule SMILES: [NH3+]CCOCC([O-])=O
Rotational constants A, B, C (GHz): 3.37401, 1.43396, 1.1348
Dipole moment mu (Debye): 6.4149
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1053.8814
Zero-point vibrational energy (Hartree): 0.142077
Internal energy at 0 K (Hartree): -438.155443
Internal energy at 298.15 K (Hartree): -438.146992
Enthalpy at 298.15 K (Hartree): -438.146048
Free energy at 298.15 K (Hartree): -438.188992
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1561.4306447001
Atomization energy at 298.15 K (kcal/mol): -1571.2354728251
Atomization enthalpy at 298.15 K (kcal/mol): -1580.7190163421
Atomization free energy at 298.15 K (kcal/mol): -1448.220490992