Molecule SMILES: c1cnoc1C2(CC2)O
Rotational constants A, B, C (GHz): 3.72518, 1.2935, 1.04426
Dipole moment mu (Debye): 2.5309
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1117.5608
Zero-point vibrational energy (Hartree): 0.124303
Internal energy at 0 K (Hartree): -437.863271
Internal energy at 298.15 K (Hartree): -437.855564
Enthalpy at 298.15 K (Hartree): -437.85462
Free energy at 298.15 K (Hartree): -437.895772
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1611.2605068811
Atomization energy at 298.15 K (kcal/mol): -1620.6449039761
Atomization enthalpy at 298.15 K (kcal/mol): -1629.534823979
Atomization free energy at 298.15 K (kcal/mol): -1501.8925907801