Molecule SMILES: CC[NH2+]C(C)CC([O-])=O
Rotational constants A, B, C (GHz): 2.29255, 0.97397, 0.71853
Dipole moment mu (Debye): 6.4126
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1608.4552
Zero-point vibrational energy (Hartree): 0.193224
Internal energy at 0 K (Hartree): -441.529545
Internal energy at 298.15 K (Hartree): -441.519148
Enthalpy at 298.15 K (Hartree): -441.518204
Free energy at 298.15 K (Hartree): -441.56568
Heat capacity at 298.15 K (cal/mol K): 37.479
Atomization energy at 0 K (kcal/mol): -2028.3255786051
Atomization energy at 298.15 K (kcal/mol): -2041.3532929541
Atomization enthalpy at 298.15 K (kcal/mol): -2053.8011889871
Atomization free energy at 298.15 K (kcal/mol): -1881.1251448941