Molecule SMILES: CC1C2CCCOCC12
Rotational constants A, B, C (GHz): 2.58619, 1.36408, 1.10899
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1217.8794
Zero-point vibrational energy (Hartree): 0.208319
Internal energy at 0 K (Hartree): -388.284391
Internal energy at 298.15 K (Hartree): -388.275872
Enthalpy at 298.15 K (Hartree): -388.274927
Free energy at 298.15 K (Hartree): -388.317101
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -2159.7692613261
Atomization energy at 298.15 K (kcal/mol): -2174.8652453391
Atomization enthalpy at 298.15 K (kcal/mol): -2187.905509868
Atomization free energy at 298.15 K (kcal/mol): -2004.2982589951