Molecule SMILES: c1coc(n1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.74988, 1.32289, 1.06985
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1103.6736
Zero-point vibrational energy (Hartree): 0.124643
Internal energy at 0 K (Hartree): -437.897877
Internal energy at 298.15 K (Hartree): -437.8901
Enthalpy at 298.15 K (Hartree): -437.889155
Free energy at 298.15 K (Hartree): -437.930788
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1632.976083335
Atomization energy at 298.15 K (kcal/mol): -1642.3165548001
Atomization enthalpy at 298.15 K (kcal/mol): -1651.205847294
Atomization free energy at 298.15 K (kcal/mol): -1523.8654459241