Molecule SMILES: COC12CCC1COC2
Rotational constants A, B, C (GHz): 2.60507, 1.50594, 1.22559
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1117.8704
Zero-point vibrational energy (Hartree): 0.183233
Internal energy at 0 K (Hartree): -424.209586
Internal energy at 298.15 K (Hartree): -424.201084
Enthalpy at 298.15 K (Hartree): -424.20014
Free energy at 298.15 K (Hartree): -424.242709
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1976.4952177321
Atomization energy at 298.15 K (kcal/mol): -1989.824136401
Atomization enthalpy at 298.15 K (kcal/mol): -2001.679036429
Atomization free energy at 298.15 K (kcal/mol): -1834.3983147181