Molecule SMILES: [NH3+]CC1OC1C([O-])=O
Rotational constants A, B, C (GHz): 3.44135, 1.68189, 1.3381
Dipole moment mu (Debye): 6.4911
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 916.6682
Zero-point vibrational energy (Hartree): 0.119275
Internal energy at 0 K (Hartree): -436.943078
Internal energy at 298.15 K (Hartree): -436.935548
Enthalpy at 298.15 K (Hartree): -436.934604
Free energy at 298.15 K (Hartree): -436.975218
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1428.5123158291
Atomization energy at 298.15 K (kcal/mol): -1437.117974255
Atomization enthalpy at 298.15 K (kcal/mol): -1445.415525762
Atomization free energy at 298.15 K (kcal/mol): -1327.788963712