Molecule SMILES: COC1CCC(C)(O)C1
Rotational constants A, B, C (GHz): 3.44496, 0.95589, 0.91135
Dipole moment mu (Debye): 2.2067
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1431.199
Zero-point vibrational energy (Hartree): 0.204538
Internal energy at 0 K (Hartree): -425.435881
Internal energy at 298.15 K (Hartree): -425.42591
Enthalpy at 298.15 K (Hartree): -425.424966
Free energy at 298.15 K (Hartree): -425.470964
Heat capacity at 298.15 K (cal/mol K): 37.856
Atomization energy at 0 K (kcal/mol): -2118.1547469731
Atomization energy at 298.15 K (kcal/mol): -2132.338960409
Atomization enthalpy at 298.15 K (kcal/mol): -2145.379852447
Atomization free energy at 298.15 K (kcal/mol): -1963.9167998271