Molecule SMILES: CC(=O)C1NC1(C)CO
Rotational constants A, B, C (GHz): 2.65433, 1.10464, 0.9318
Dipole moment mu (Debye): 4.8717
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1340.6358
Zero-point vibrational energy (Hartree): 0.168072
Internal energy at 0 K (Hartree): -440.278622
Internal energy at 298.15 K (Hartree): -440.268232
Enthalpy at 298.15 K (Hartree): -440.267288
Free energy at 298.15 K (Hartree): -440.314133
Heat capacity at 298.15 K (cal/mol K): 37.223
Atomization energy at 0 K (kcal/mol): -1871.211757712
Atomization energy at 298.15 K (kcal/mol): -1882.466759136
Atomization enthalpy at 298.15 K (kcal/mol): -1893.728663159
Atomization free energy at 298.15 K (kcal/mol): -1736.990720157