Molecule SMILES: CC1(C)CCC2OCC12
Rotational constants A, B, C (GHz): 2.53548, 1.55, 1.27805
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1120.3063
Zero-point vibrational energy (Hartree): 0.206827
Internal energy at 0 K (Hartree): -388.297152
Internal energy at 298.15 K (Hartree): -388.288484
Enthalpy at 298.15 K (Hartree): -388.28754
Free energy at 298.15 K (Hartree): -388.329836
Heat capacity at 298.15 K (cal/mol K): 34.72
Atomization energy at 0 K (kcal/mol): -2167.776903675
Atomization energy at 298.15 K (kcal/mol): -2182.7793888471
Atomization enthalpy at 298.15 K (kcal/mol): -2195.820280885
Atomization free energy at 298.15 K (kcal/mol): -2012.2895861101