Molecule SMILES: Cc1coc2c1CCC2
Rotational constants A, B, C (GHz): 3.00144, 1.50234, 1.02936
Dipole moment mu (Debye): 0.946
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1171.3807
Zero-point vibrational energy (Hartree): 0.161567
Internal energy at 0 K (Hartree): -385.935407
Internal energy at 298.15 K (Hartree): -385.92746
Enthalpy at 298.15 K (Hartree): -385.926516
Free energy at 298.15 K (Hartree): -385.967924
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1941.463900298
Atomization energy at 298.15 K (kcal/mol): -1953.364608483
Atomization enthalpy at 298.15 K (kcal/mol): -1964.033516501
Atomization free energy at 298.15 K (kcal/mol): -1812.613712274