Molecule SMILES: CC1CC(C)(O1)C1CO1
Rotational constants A, B, C (GHz): 2.66638, 1.31447, 1.10055
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1216.2629
Zero-point vibrational energy (Hartree): 0.180596
Internal energy at 0 K (Hartree): -424.200092
Internal energy at 298.15 K (Hartree): -424.190778
Enthalpy at 298.15 K (Hartree): -424.189834
Free energy at 298.15 K (Hartree): -424.234084
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1970.5376472861
Atomization energy at 298.15 K (kcal/mol): -1983.3570286471
Atomization enthalpy at 298.15 K (kcal/mol): -1995.2119286751
Atomization free energy at 298.15 K (kcal/mol): -1828.9860495931