Molecule SMILES: C[NH2+]CC(C)CC([O-])=O
Rotational constants A, B, C (GHz): 1.83431, 1.19164, 0.76441
Dipole moment mu (Debye): 6.5127
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1528.2966
Zero-point vibrational energy (Hartree): 0.193853
Internal energy at 0 K (Hartree): -441.523392
Internal energy at 298.15 K (Hartree): -441.513111
Enthalpy at 298.15 K (Hartree): -441.512167
Free energy at 298.15 K (Hartree): -441.55925
Heat capacity at 298.15 K (cal/mol K): 37.059
Atomization energy at 0 K (kcal/mol): -2024.4645157281
Atomization energy at 298.15 K (kcal/mol): -2037.5650211211
Atomization enthalpy at 298.15 K (kcal/mol): -2050.012917154
Atomization free energy at 298.15 K (kcal/mol): -1877.0902620241