Molecule SMILES: C1C2OC1C1CCC2C1
Rotational constants A, B, C (GHz): 2.76253, 1.86716, 1.84123
Dipole moment mu (Debye): 1.5661
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 904.4214
Zero-point vibrational energy (Hartree): 0.188377
Internal energy at 0 K (Hartree): -387.074282
Internal energy at 298.15 K (Hartree): -387.068165
Enthalpy at 298.15 K (Hartree): -387.067221
Free energy at 298.15 K (Hartree): -387.104235
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -2028.266592759
Atomization energy at 298.15 K (kcal/mol): -2043.0927479021
Atomization enthalpy at 298.15 K (kcal/mol): -2054.94764793
Atomization free energy at 298.15 K (kcal/mol): -1884.436509887