Molecule SMILES: CC(C)C1COC(=O)N1
Rotational constants A, B, C (GHz): 2.81139, 1.1925, 1.10852
Dipole moment mu (Debye): 5.0787
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1211.3179
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -440.347037
Internal energy at 298.15 K (Hartree): -440.337938
Enthalpy at 298.15 K (Hartree): -440.336994
Free energy at 298.15 K (Hartree): -440.38104
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1914.1427859471
Atomization energy at 298.15 K (kcal/mol): -1926.2079014901
Atomization enthalpy at 298.15 K (kcal/mol): -1937.4698055131
Atomization free energy at 298.15 K (kcal/mol): -1778.97546482