Molecule SMILES: CC(C(N)=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.43385, 1.298, 1.08609
Dipole moment mu (Debye): 2.336
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1218.0024
Zero-point vibrational energy (Hartree): 0.181829
Internal energy at 0 K (Hartree): -420.42378
Internal energy at 298.15 K (Hartree): -420.413747
Enthalpy at 298.15 K (Hartree): -420.412803
Free energy at 298.15 K (Hartree): -420.458535
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -1950.0287706391
Atomization energy at 298.15 K (kcal/mol): -1962.39634552
Atomization enthalpy at 298.15 K (kcal/mol): -1974.251245548
Atomization free energy at 298.15 K (kcal/mol): -1808.595772147