Molecule SMILES: CN(C)C1COCC1=O
Rotational constants A, B, C (GHz): 2.56505, 1.40054, 0.95244
Dipole moment mu (Debye): 1.8063
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1246.6943
Zero-point vibrational energy (Hartree): 0.170098
Internal energy at 0 K (Hartree): -440.280429
Internal energy at 298.15 K (Hartree): -440.271335
Enthalpy at 298.15 K (Hartree): -440.270391
Free energy at 298.15 K (Hartree): -440.314361
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1872.3456664751
Atomization energy at 298.15 K (kcal/mol): -1884.4139195631
Atomization enthalpy at 298.15 K (kcal/mol): -1895.675823586
Atomization free energy at 298.15 K (kcal/mol): -1737.133792209