Molecule SMILES: CC(C)COC(=O)N
Rotational constants A, B, C (GHz): 4.55695, 0.99636, 0.87476
Dipole moment mu (Debye): 2.4933
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1347.2867
Zero-point vibrational energy (Hartree): 0.16393
Internal energy at 0 K (Hartree): -402.257141
Internal energy at 298.15 K (Hartree): -402.247431
Enthalpy at 298.15 K (Hartree): -402.246487
Free energy at 298.15 K (Hartree): -402.292437
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1761.5802878311
Atomization energy at 298.15 K (kcal/mol): -1772.372815122
Atomization enthalpy at 298.15 K (kcal/mol): -1783.042350649
Atomization free energy at 298.15 K (kcal/mol): -1636.351454246