Molecule SMILES: COC(C)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.36904, 1.23603, 0.87883
Dipole moment mu (Debye): 3.5021
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1399.6813
Zero-point vibrational energy (Hartree): 0.190975
Internal energy at 0 K (Hartree): -441.500747
Internal energy at 298.15 K (Hartree): -441.489305
Enthalpy at 298.15 K (Hartree): -441.488361
Free energy at 298.15 K (Hartree): -441.537853
Heat capacity at 298.15 K (cal/mol K): 39.406
Atomization energy at 0 K (kcal/mol): -2010.2545744231
Atomization energy at 298.15 K (kcal/mol): -2022.626541867
Atomization enthalpy at 298.15 K (kcal/mol): -2035.0744379
Atomization free energy at 298.15 K (kcal/mol): -1863.663451951