Molecule SMILES: CC(C)(CC(=O)N)O
Rotational constants A, B, C (GHz): 3.50839, 1.3516, 1.24833
Dipole moment mu (Debye): 4.7178
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1066.606
Zero-point vibrational energy (Hartree): 0.163285
Internal energy at 0 K (Hartree): -402.250478
Internal energy at 298.15 K (Hartree): -402.24094
Enthalpy at 298.15 K (Hartree): -402.239996
Free energy at 298.15 K (Hartree): -402.284466
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1757.3991953641
Atomization energy at 298.15 K (kcal/mol): -1768.299654203
Atomization enthalpy at 298.15 K (kcal/mol): -1778.96918973
Atomization free energy at 298.15 K (kcal/mol): -1631.349580007