Molecule SMILES: c1cocc1CC2CC2
Rotational constants A, B, C (GHz): 4.66385, 0.86142, 0.82398
Dipole moment mu (Debye): 0.7956
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1443.2476
Zero-point vibrational energy (Hartree): 0.160552
Internal energy at 0 K (Hartree): -385.903711
Internal energy at 298.15 K (Hartree): -385.895574
Enthalpy at 298.15 K (Hartree): -385.89463
Free energy at 298.15 K (Hartree): -385.937736
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1921.5743750341
Atomization energy at 298.15 K (kcal/mol): -1933.3558565091
Atomization enthalpy at 298.15 K (kcal/mol): -1944.024764527
Atomization free energy at 298.15 K (kcal/mol): -1793.670470582