Molecule SMILES: C1CCC(C1)OC2CC2
Rotational constants A, B, C (GHz): 3.97322, 0.89636, 0.85641
Dipole moment mu (Debye): 0.954
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1487.3497
Zero-point vibrational energy (Hartree): 0.206776
Internal energy at 0 K (Hartree): -388.284569
Internal energy at 298.15 K (Hartree): -388.275496
Enthalpy at 298.15 K (Hartree): -388.274552
Free energy at 298.15 K (Hartree): -388.320188
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -2159.880957928
Atomization energy at 298.15 K (kcal/mol): -2174.629301955
Atomization enthalpy at 298.15 K (kcal/mol): -2187.670193993
Atomization free energy at 298.15 K (kcal/mol): -2006.235379278