Molecule SMILES: CC1[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 4.52007, 1.18575, 1.11133
Dipole moment mu (Debye): 5.994
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1102.9812
Zero-point vibrational energy (Hartree): 0.142535
Internal energy at 0 K (Hartree): -401.018478
Internal energy at 298.15 K (Hartree): -401.010426
Enthalpy at 298.15 K (Hartree): -401.009482
Free energy at 298.15 K (Hartree): -401.051542
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1612.1597272781
Atomization energy at 298.15 K (kcal/mol): -1622.2155590031
Atomization enthalpy at 298.15 K (kcal/mol): -1631.69910252
Atomization free energy at 298.15 K (kcal/mol): -1498.9012553771