Molecule SMILES: CC1CCC2COC2C1
Rotational constants A, B, C (GHz): 2.87244, 1.30271, 1.0303
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1252.3449
Zero-point vibrational energy (Hartree): 0.208375
Internal energy at 0 K (Hartree): -388.295379
Internal energy at 298.15 K (Hartree): -388.286984
Enthalpy at 298.15 K (Hartree): -388.28604
Free energy at 298.15 K (Hartree): -388.32828
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -2166.6643302181
Atomization energy at 298.15 K (kcal/mol): -2181.8381253471
Atomization enthalpy at 298.15 K (kcal/mol): -2194.879017385
Atomization free energy at 298.15 K (kcal/mol): -2011.3131821061