Molecule SMILES: CC1COC2CCC12
Rotational constants A, B, C (GHz): 3.17062, 2.095, 1.53062
Dipole moment mu (Debye): 1.4955
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 903.2695
Zero-point vibrational energy (Hartree): 0.178956
Internal energy at 0 K (Hartree): -349.005195
Internal energy at 298.15 K (Hartree): -348.997771
Enthalpy at 298.15 K (Hartree): -348.996827
Free energy at 298.15 K (Hartree): -349.036844
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1888.7619294241
Atomization energy at 298.15 K (kcal/mol): -1901.878750051
Atomization enthalpy at 298.15 K (kcal/mol): -1913.141281583
Atomization free energy at 298.15 K (kcal/mol): -1755.123220221