Molecule SMILES: CCC(C)(C)OC(=O)N
Rotational constants A, B, C (GHz): 2.34855, 1.18213, 0.98349
Dipole moment mu (Debye): 2.3012
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1340.1522
Zero-point vibrational energy (Hartree): 0.191509
Internal energy at 0 K (Hartree): -441.548881
Internal energy at 298.15 K (Hartree): -441.537975
Enthalpy at 298.15 K (Hartree): -441.53703
Free energy at 298.15 K (Hartree): -441.584382
Heat capacity at 298.15 K (cal/mol K): 40.464
Atomization energy at 0 K (kcal/mol): -2040.4590926291
Atomization energy at 298.15 K (kcal/mol): -2053.1674048971
Atomization enthalpy at 298.15 K (kcal/mol): -2065.6146734211
Atomization free energy at 298.15 K (kcal/mol): -1892.8608182121