Molecule SMILES: c1coc(n1)C2CC2
Rotational constants A, B, C (GHz): 6.12692, 1.46283, 1.30173
Dipole moment mu (Debye): 1.1129
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 935.5998
Zero-point vibrational energy (Hartree): 0.120854
Internal energy at 0 K (Hartree): -362.68516
Internal energy at 298.15 K (Hartree): -362.678548
Enthalpy at 298.15 K (Hartree): -362.677604
Free energy at 298.15 K (Hartree): -362.716769
Heat capacity at 298.15 K (cal/mol K): 24.613
Atomization energy at 0 K (kcal/mol): -1540.018155093
Atomization energy at 298.15 K (kcal/mol): -1549.201121799
Atomization enthalpy at 298.15 K (kcal/mol): -1557.498673306
Atomization free energy at 298.15 K (kcal/mol): -1439.473643041