Molecule SMILES: CC1(C)NC1C(=O)CO
Rotational constants A, B, C (GHz): 3.34545, 0.90789, 0.85311
Dipole moment mu (Debye): 4.2611
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1450.5126
Zero-point vibrational energy (Hartree): 0.168357
Internal energy at 0 K (Hartree): -440.280723
Internal energy at 298.15 K (Hartree): -440.270769
Enthalpy at 298.15 K (Hartree): -440.269824
Free energy at 298.15 K (Hartree): -440.3157
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1872.5301541211
Atomization energy at 298.15 K (kcal/mol): -1884.058749469
Atomization enthalpy at 298.15 K (kcal/mol): -1895.320025983
Atomization free energy at 298.15 K (kcal/mol): -1737.97402676