Molecule SMILES: CC1(CCO1)C(N)=O
Rotational constants A, B, C (GHz): 3.03423, 1.86535, 1.60077
Dipole moment mu (Debye): 2.5131
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 882.0302
Zero-point vibrational energy (Hartree): 0.141542
Internal energy at 0 K (Hartree): -401.024646
Internal energy at 298.15 K (Hartree): -401.016243
Enthalpy at 298.15 K (Hartree): -401.015299
Free energy at 298.15 K (Hartree): -401.057756
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1616.0302027901
Atomization energy at 298.15 K (kcal/mol): -1625.865778856
Atomization enthalpy at 298.15 K (kcal/mol): -1635.3493223731
Atomization free energy at 298.15 K (kcal/mol): -1502.800596303