Molecule SMILES: CC(C)(CCC(=O)N)O
Rotational constants A, B, C (GHz): 3.24338, 0.77066, 0.71735
Dipole moment mu (Debye): 2.4465
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1669.4474
Zero-point vibrational energy (Hartree): 0.191001
Internal energy at 0 K (Hartree): -441.533306
Internal energy at 298.15 K (Hartree): -441.52204
Enthalpy at 298.15 K (Hartree): -441.521095
Free energy at 298.15 K (Hartree): -441.570306
Heat capacity at 298.15 K (cal/mol K): 41.086
Atomization energy at 0 K (kcal/mol): -2030.6856399541
Atomization energy at 298.15 K (kcal/mol): -2043.168048982
Atomization enthalpy at 298.15 K (kcal/mol): -2055.615317506
Atomization free energy at 298.15 K (kcal/mol): -1884.0280015281