Molecule SMILES: COC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.18386, 1.23795, 1.11476
Dipole moment mu (Debye): 1.0224
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1186.567
Zero-point vibrational energy (Hartree): 0.200584
Internal energy at 0 K (Hartree): -350.218207
Internal energy at 298.15 K (Hartree): -350.209308
Enthalpy at 298.15 K (Hartree): -350.208364
Free energy at 298.15 K (Hartree): -350.252589
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -2022.086256618
Atomization energy at 298.15 K (kcal/mol): -2036.054606958
Atomization enthalpy at 298.15 K (kcal/mol): -2048.5031305
Atomization free energy at 298.15 K (kcal/mol): -1876.79156774