Molecule SMILES: [O-]C(=O)C1COCC[NH2+]1
Rotational constants A, B, C (GHz): 3.3132, 1.15209, 0.97217
Dipole moment mu (Debye): 4.7775
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1212.8188
Zero-point vibrational energy (Hartree): 0.150456
Internal energy at 0 K (Hartree): -476.25122
Internal energy at 298.15 K (Hartree): -476.243334
Enthalpy at 298.15 K (Hartree): -476.242389
Free energy at 298.15 K (Hartree): -476.284025
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1717.6835232451
Atomization energy at 298.15 K (kcal/mol): -1728.732074208
Atomization enthalpy at 298.15 K (kcal/mol): -1738.807358712
Atomization free energy at 298.15 K (kcal/mol): -1594.879384436