Molecule SMILES: CC(C)Nc1ncco1
Rotational constants A, B, C (GHz): 4.26833, 0.9446, 0.86622
Dipole moment mu (Debye): 1.728
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1398.1778
Zero-point vibrational energy (Hartree): 0.159628
Internal energy at 0 K (Hartree): -419.247652
Internal energy at 298.15 K (Hartree): -419.238652
Enthalpy at 298.15 K (Hartree): -419.237708
Free energy at 298.15 K (Hartree): -419.281853
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1839.849485401
Atomization energy at 298.15 K (kcal/mol): -1851.088171591
Atomization enthalpy at 298.15 K (kcal/mol): -1861.757079609
Atomization free energy at 298.15 K (kcal/mol): -1711.439808695