Molecule SMILES: CCC(C)OC(=O)NC
Rotational constants A, B, C (GHz): 2.77293, 0.89784, 0.76673
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1615.7042
Zero-point vibrational energy (Hartree): 0.191826
Internal energy at 0 K (Hartree): -441.545387
Internal energy at 298.15 K (Hartree): -441.534028
Enthalpy at 298.15 K (Hartree): -441.533083
Free energy at 298.15 K (Hartree): -441.583131
Heat capacity at 298.15 K (cal/mol K): 39.23
Atomization energy at 0 K (kcal/mol): -2038.2665761831
Atomization energy at 298.15 K (kcal/mol): -2050.690626874
Atomization enthalpy at 298.15 K (kcal/mol): -2063.137895398
Atomization free energy at 298.15 K (kcal/mol): -1892.075804453