Molecule SMILES: C[NH2+]CC1OC1C([O-])=O
Rotational constants A, B, C (GHz): 2.6233, 1.19737, 0.93105
Dipole moment mu (Debye): 6.3022
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1278.5936
Zero-point vibrational energy (Hartree): 0.147219
Internal energy at 0 K (Hartree): -476.225914
Internal energy at 298.15 K (Hartree): -476.216998
Enthalpy at 298.15 K (Hartree): -476.216054
Free energy at 298.15 K (Hartree): -476.260081
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1701.8037804911
Atomization energy at 298.15 K (kcal/mol): -1712.205997184
Atomization enthalpy at 298.15 K (kcal/mol): -1722.281909197
Atomization free energy at 298.15 K (kcal/mol): -1579.8543089401