Molecule SMILES: CC(C)(NC=O)C1CO1
Rotational constants A, B, C (GHz): 2.70849, 1.17174, 1.07016
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1226.2601
Zero-point vibrational energy (Hartree): 0.169184
Internal energy at 0 K (Hartree): -440.293491
Internal energy at 298.15 K (Hartree): -440.283858
Enthalpy at 298.15 K (Hartree): -440.282914
Free energy at 298.15 K (Hartree): -440.327675
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1880.5421890331
Atomization energy at 298.15 K (kcal/mol): -1892.2722147701
Atomization enthalpy at 298.15 K (kcal/mol): -1903.534118793
Atomization free energy at 298.15 K (kcal/mol): -1745.488447035