Molecule SMILES: CC1(C)NC(=O)CC1O
Rotational constants A, B, C (GHz): 2.27288, 1.46547, 1.20187
Dipole moment mu (Debye): 3.0451
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1136.5895
Zero-point vibrational energy (Hartree): 0.170199
Internal energy at 0 K (Hartree): -440.340944
Internal energy at 298.15 K (Hartree): -440.33164
Enthalpy at 298.15 K (Hartree): -440.330696
Free energy at 298.15 K (Hartree): -440.374473
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -1910.31937361
Atomization energy at 298.15 K (kcal/mol): -1922.255849808
Atomization enthalpy at 298.15 K (kcal/mol): -1933.517753831
Atomization free energy at 298.15 K (kcal/mol): -1774.854613217