Molecule SMILES: CC1C(O)CCOC1=N
Rotational constants A, B, C (GHz): 2.0603, 1.82979, 1.173
Dipole moment mu (Debye): 4.2072
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1110.2296
Zero-point vibrational energy (Hartree): 0.171852
Internal energy at 0 K (Hartree): -440.30618
Internal energy at 298.15 K (Hartree): -440.297308
Enthalpy at 298.15 K (Hartree): -440.296364
Free energy at 298.15 K (Hartree): -440.339551
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1888.5046507341
Atomization energy at 298.15 K (kcal/mol): -1900.71221082
Atomization enthalpy at 298.15 K (kcal/mol): -1911.974114843
Atomization free energy at 298.15 K (kcal/mol): -1752.940743919