Molecule SMILES: CC(OC=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.71671, 1.0943, 0.9
Dipole moment mu (Debye): 3.546
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1348.6499
Zero-point vibrational energy (Hartree): 0.168731
Internal energy at 0 K (Hartree): -440.287408
Internal energy at 298.15 K (Hartree): -440.277441
Enthalpy at 298.15 K (Hartree): -440.276497
Free energy at 298.15 K (Hartree): -440.323166
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1876.7250517861
Atomization energy at 298.15 K (kcal/mol): -1888.2454895171
Atomization enthalpy at 298.15 K (kcal/mol): -1899.50739354
Atomization free energy at 298.15 K (kcal/mol): -1742.6590089541